 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.27  20:47:50
 running on  144 total cores
 distrk:  each k-point on  144 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    6 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = GaN 553 MD
   NCORE = 24
   ISMEAR = 0
   SIGMA = 0.05
   SYMPREC = 0.001
   ISYM = 0
   LREAL = AUTO
   ALGO = Fast
   ENCUT = 400
   IBRION = 0
   ISIF = 0
   LWAVE = False
   LCHARG = FALSE
   NSW = 1000
   POTIM = 1
   PREC = Accurate
   NWRITE = 0
   NBLOCK = 10

 POTCAR:    PAW_PBE Ga 08Apr2002                  
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Ga 08Apr2002                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 14.36
 optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.12,116.47] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.197    81.156    0.11E-03    0.10E-03    0.46E-07
   0      9    10.197    65.205    0.11E-03    0.11E-03    0.47E-07
   1      8    10.197    44.874    0.19E-03    0.28E-04    0.13E-06
   1      8    10.197    25.010    0.20E-03    0.22E-04    0.14E-06
   2      8    10.197     5.217    0.15E-03    0.18E-03    0.57E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.70 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.61E-04    0.98E-04    0.61E-06
   0     10    10.053    66.151    0.60E-04    0.98E-04    0.61E-06
   1     10    10.053     8.350    0.17E-03    0.71E-03    0.45E-05
   1     10    10.053     5.531    0.18E-03    0.77E-03    0.49E-05
  PAW_PBE Ga 08Apr2002                  :
 energy of atom  1       EATOM=  -58.8688
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The initial velocities result in a center-of-mass drift but there       |
|     must be no drift. The drift will be removed!                            |
|                                                                             |
 -----------------------------------------------------------------------------

 ion  position               nearest neighbor table
   1  0.067  0.133  0.333- 286 1.97 226 1.97 229 1.97 152 1.98  77 3.21  76 3.21 137 3.21  80 3.21
                           136 3.21  79 3.21  73 3.22  19 3.22   4 3.22  13 3.22  61 3.22  16 3.22
   2  0.067  0.133  0.666- 287 1.97 230 1.97 227 1.97 153 1.98  78 3.21  80 3.21 138 3.21 137 3.21
                            81 3.21  77 3.21  20 3.22  74 3.22   5 3.22  62 3.22  14 3.22  17 3.22
   3  0.067  0.133  1.000- 288 1.97 228 1.97 231 1.97 151 1.98 136 3.21  76 3.21  79 3.21  81 3.21
                           138 3.21  78 3.21  75 3.22  21 3.22   6 3.22  15 3.22  18 3.22  63 3.22
   4  0.067  0.333  0.333- 289 1.97 229 1.97 232 1.97 155 1.98  80 3.21 140 3.21  83 3.21  79 3.21
                           139 3.21  82 3.21  61 3.22  22 3.22   1 3.22   7 3.22  19 3.22  64 3.22
   5  0.067  0.333  0.666- 230 1.97 233 1.97 290 1.97 156 1.98  83 3.21  80 3.21 140 3.21 141 3.21
                            81 3.21  84 3.21  23 3.22  62 3.22   8 3.22   2 3.22  20 3.22  65 3.22
   6  0.067  0.333  1.000- 231 1.97 234 1.97 291 1.97 154 1.98  79 3.21 139 3.21  81 3.21  82 3.21
                            84 3.21 141 3.21  24 3.22  63 3.22   3 3.22   9 3.22  21 3.22  66 3.22
   7  0.067  0.533  0.333- 232 1.97 235 1.97 292 1.97 158 1.98  83 3.21  82 3.21  86 3.21  85 3.21
                           143 3.21 142 3.21  64 3.22  25 3.22   4 3.22  10 3.22  67 3.22  22 3.22
   8  0.067  0.533  0.666- 233 1.97 236 1.97 293 1.97 159 1.98  83 3.21  84 3.21  86 3.21 144 3.21
                            87 3.21 143 3.21  26 3.22  65 3.22   5 3.22  11 3.22  23 3.22  68 3.22
   9  0.067  0.533  1.000- 234 1.97 294 1.97 237 1.97 157 1.98  82 3.21 142 3.21  84 3.21  85 3.21
                            87 3.21 144 3.21  66 3.22  27 3.22   6 3.22  24 3.22  12 3.22  69 3.22
  10  0.067  0.733  0.333- 235 1.97 238 1.97 295 1.97 161 1.98  86 3.21 146 3.21  89 3.21  85 3.21
                            88 3.21 145 3.21  67 3.22  28 3.22  13 3.22  70 3.22   7 3.22  25 3.22
  11  0.067  0.733  0.666- 239 1.97 236 1.97 296 1.97 162 1.98  86 3.21 146 3.21  89 3.21  87 3.21
                           147 3.21  90 3.21  68 3.22  29 3.22  14 3.22  71 3.22   8 3.22  26 3.22
  12  0.067  0.733  1.000- 237 1.97 240 1.97 297 1.97 160 1.98  87 3.21 147 3.21  90 3.21  85 3.21
                            88 3.21 145 3.21  30 3.22  69 3.22  15 3.22  72 3.22   9 3.22  27 3.22
  13  0.067  0.933  0.333- 238 1.97 298 1.97 226 1.97 164 1.98  88 3.21  77 3.21  89 3.21 149 3.21
                           148 3.21  76 3.21  70 3.22  16 3.22  10 3.22   1 3.22  73 3.22  28 3.22
  14  0.067  0.933  0.666- 299 1.97 239 1.97 227 1.97 165 1.98  89 3.21  90 3.21  78 3.21 149 3.21
                           150 3.21  77 3.21  71 3.22  17 3.22  11 3.22  74 3.22  29 3.22   2 3.22
  15  0.067  0.933  1.000- 240 1.97 300 1.97 228 1.97 163 1.98  88 3.21  90 3.21  76 3.21 148 3.21
                           150 3.21  78 3.21  18 3.22  72 3.22  12 3.22   3 3.22  30 3.22  75 3.22
  16  0.267  0.133  0.333- 241 1.97 244 1.97 226 1.97 167 1.98  91 3.21  92 3.21  76 3.21  94 3.21
                            95 3.21  77 3.21  34 3.22  13 3.22  28 3.22  19 3.22  31 3.22   1 3.22
  17  0.267  0.133  0.666- 242 1.97 245 1.97 227 1.97 168 1.98  93 3.21  92 3.21  96 3.21  78 3.21
                            77 3.21  95 3.21  35 3.22  14 3.22  29 3.22  32 3.22  20 3.22   2 3.22
  18  0.267  0.133  1.000- 228 1.97 246 1.97 243 1.97 166 1.98  91 3.21  76 3.21  94 3.21  78 3.21
                            93 3.21  96 3.21  15 3.22  36 3.22  21 3.22  30 3.22   3 3.22  33 3.22
  19  0.267  0.333  0.333- 244 1.97 229 1.97 247 1.97 170 1.98  95 3.21  94 3.21  80 3.21  97 3.21
                            79 3.21  98 3.21   1 3.22  37 3.22  16 3.22  22 3.22   4 3.22  34 3.22
  20  0.267  0.333  0.666- 230 1.97 245 1.97 248 1.97 171 1.98  96 3.21  80 3.21  95 3.21  81 3.21
                            99 3.21  98 3.21   2 3.22  38 3.22  23 3.22   5 3.22  17 3.22  35 3.22
  21  0.267  0.333  1.000- 246 1.97 249 1.97 231 1.97 169 1.98  94 3.21  79 3.21  81 3.21  97 3.21
                            99 3.21  96 3.21  39 3.22   3 3.22  24 3.22   6 3.22  18 3.22  36 3.22
  22  0.267  0.533  0.333- 250 1.97 247 1.97 232 1.97 173 1.98  97 3.21  98 3.21 100 3.21 101 3.21
                            82 3.21  83 3.21  40 3.22   4 3.22  25 3.22  19 3.22   7 3.22  37 3.22
  23  0.267  0.533  0.666- 248 1.97 251 1.97 233 1.97 174 1.98  98 3.21  99 3.21 101 3.21  83 3.21
                            84 3.21 102 3.21  41 3.22   5 3.22  20 3.22  38 3.22  26 3.22   8 3.22
  24  0.267  0.533  1.000- 249 1.97 234 1.97 252 1.97 172 1.98  84 3.21  99 3.21  82 3.21 102 3.21
                           100 3.21  97 3.21   6 3.22  42 3.22  21 3.22  27 3.22   9 3.22  39 3.22
  25  0.267  0.733  0.333- 250 1.97 253 1.97 235 1.97 176 1.98 103 3.21  85 3.21 100 3.21 101 3.21
                           104 3.21  86 3.21  43 3.22   7 3.22  28 3.22  22 3.22  40 3.22  10 3.22
  26  0.267  0.733  0.666- 236 1.97 251 1.97 254 1.97 177 1.98 102 3.21  87 3.21 105 3.21 101 3.21
                            86 3.21 104 3.21   8 3.22  44 3.22  23 3.22  29 3.22  41 3.22  11 3.22
  27  0.267  0.733  1.000- 252 1.97 237 1.97 255 1.97 175 1.98 100 3.21  85 3.21 102 3.21 103 3.21
                            87 3.21 105 3.21  45 3.22   9 3.22  30 3.22  24 3.22  42 3.22  12 3.22
  28  0.267  0.933  0.333- 253 1.97 238 1.97 241 1.97 179 1.98 103 3.21  88 3.21 104 3.21  89 3.21
                            92 3.21  91 3.21  10 3.22  31 3.22  25 3.22  16 3.22  13 3.22  43 3.22
  29  0.267  0.933  0.666- 254 1.97 239 1.97 242 1.97 180 1.98 105 3.21  89 3.21 104 3.21  93 3.21
                            92 3.21  90 3.21  11 3.22  32 3.22  17 3.22  26 3.22  14 3.22  44 3.22
  30  0.267  0.933  1.000- 255 1.97 243 1.97 240 1.97 178 1.98 105 3.21 103 3.21  90 3.21  88 3.21
                            91 3.21  93 3.21  12 3.22  33 3.22  27 3.22  18 3.22  15 3.22  45 3.22
  31  0.467  0.133  0.333- 256 1.97 259 1.97 241 1.97 182 1.98 107 3.21 106 3.21 109 3.21  91 3.21
                           110 3.21  92 3.21  49 3.22  28 3.22  43 3.22  46 3.22  34 3.22  16 3.22
  32  0.467  0.133  0.666- 257 1.97 260 1.97 242 1.97 183 1.98 111 3.21 107 3.21 108 3.21  93 3.21
                           110 3.21  92 3.21  50 3.22  29 3.22  35 3.22  44 3.22  17 3.22  47 3.22
  33  0.467  0.133  1.000- 258 1.97 243 1.97 261 1.97 181 1.98  91 3.21 106 3.21 109 3.21 108 3.21
                            93 3.21 111 3.21  30 3.22  51 3.22  45 3.22  36 3.22  18 3.22  48 3.22
  34  0.467  0.333  0.333- 259 1.97 262 1.97 244 1.97 185 1.98 109 3.21 110 3.21 113 3.21 112 3.21
                            95 3.21  94 3.21  52 3.22  16 3.22  37 3.22  31 3.22  49 3.22  19 3.22
  35  0.467  0.333  0.666- 245 1.97 260 1.97 263 1.97 186 1.98 111 3.21  96 3.21 114 3.21 110 3.21
                           113 3.21  95 3.21  17 3.22  53 3.22  38 3.22  32 3.22  20 3.22  50 3.22
  36  0.467  0.333  1.000- 261 1.97 264 1.97 246 1.97 184 1.98 111 3.21 114 3.21 109 3.21 112 3.21
                            96 3.21  94 3.21  54 3.22  18 3.22  39 3.22  33 3.22  51 3.22  21 3.22
  37  0.467  0.533  0.333- 262 1.97 247 1.97 265 1.97 188 1.98 112 3.21 113 3.21  97 3.21 116 3.21
                            98 3.21 115 3.21  55 3.22  19 3.22  34 3.22  52 3.22  40 3.22  22 3.22
  38  0.467  0.533  0.666- 263 1.97 266 1.97 248 1.97 189 1.98 114 3.21 113 3.21  98 3.21 116 3.21
                            99 3.21 117 3.21  56 3.22  20 3.22  41 3.22  35 3.22  23 3.22  53 3.22
  39  0.467  0.533  1.000- 264 1.97 249 1.97 267 1.97 187 1.98 114 3.21 112 3.21  99 3.21 117 3.21
                           115 3.21  97 3.21  57 3.22  21 3.22  36 3.22  54 3.22  42 3.22  24 3.22
  40  0.467  0.733  0.333- 268 1.97 265 1.97 250 1.97 191 1.98 115 3.21 118 3.21 100 3.21 116 3.21
                           119 3.21 101 3.21  58 3.22  22 3.22  43 3.22  55 3.22  37 3.22  25 3.22
  41  0.467  0.733  0.666- 251 1.97 266 1.97 269 1.97 192 1.98 101 3.21 116 3.21 117 3.21 119 3.21
                           102 3.21 120 3.21  23 3.22  59 3.22  38 3.22  44 3.22  26 3.22  56 3.22
  42  0.467  0.733  1.000- 267 1.97 252 1.97 270 1.97 190 1.98 115 3.21 118 3.21 100 3.21 102 3.21
                           117 3.21 120 3.21  24 3.22  60 3.22  45 3.22  27 3.22  39 3.22  57 3.22
  43  0.467  0.933  0.333- 268 1.97 253 1.97 256 1.97 194 1.98 103 3.21 119 3.21 118 3.21 106 3.21
                           107 3.21 104 3.21  46 3.22  25 3.22  40 3.22  31 3.22  58 3.22  28 3.22
  44  0.467  0.933  0.666- 269 1.97 254 1.97 257 1.97 195 1.98 119 3.21 120 3.21 105 3.21 104 3.21
                           108 3.21 107 3.21  47 3.22  26 3.22  41 3.22  32 3.22  59 3.22  29 3.22
  45  0.467  0.933  1.000- 270 1.97 258 1.97 255 1.97 193 1.98 120 3.21 118 3.21 108 3.21 106 3.21
                           105 3.21 103 3.21  48 3.22  27 3.22  42 3.22  33 3.22  60 3.22  30 3.22
  46  0.667  0.133  0.333- 256 1.97 271 1.97 274 1.97 197 1.98 121 3.21 106 3.21 107 3.21 122 3.21
                           125 3.21 124 3.21  43 3.22  64 3.22  58 3.22  31 3.22  49 3.22  61 3.22
  47  0.667  0.133  0.666- 272 1.97 257 1.97 275 1.97 198 1.98 123 3.21 108 3.21 122 3.21 107 3.21
                           126 3.21 125 3.21  44 3.22  65 3.22  59 3.22  50 3.22  32 3.22  62 3.22
  48  0.667  0.133  1.000- 273 1.97 276 1.97 258 1.97 196 1.98 123 3.21 121 3.21 124 3.21 108 3.21
                           106 3.21 126 3.21  66 3.22  45 3.22  51 3.22  60 3.22  63 3.22  33 3.22
  49  0.667  0.333  0.333- 277 1.97 274 1.97 259 1.97 200 1.98 125 3.21 128 3.21 124 3.21 109 3.21
                           110 3.21 127 3.21  67 3.22  31 3.22  46 3.22  64 3.22  52 3.22  34 3.22
  50  0.667  0.333  0.666- 275 1.97 278 1.97 260 1.97 201 1.98 126 3.21 111 3.21 129 3.21 125 3.21
                           110 3.21 128 3.21  68 3.22  32 3.22  47 3.22  53 3.22  65 3.22  35 3.22
  51  0.667  0.333  1.000- 276 1.97 261 1.97 279 1.97 199 1.98 124 3.21 127 3.21 109 3.21 126 3.21
                           129 3.21 111 3.21  69 3.22  33 3.22  48 3.22  54 3.22  66 3.22  36 3.22
  52  0.667  0.533  0.333- 277 1.97 280 1.97 262 1.97 203 1.98 128 3.21 113 3.21 112 3.21 130 3.21
                           131 3.21 127 3.21  34 3.22  70 3.22  55 3.22  49 3.22  37 3.22  67 3.22
  53  0.667  0.533  0.666- 281 1.97 278 1.97 263 1.97 204 1.98 128 3.21 131 3.21 132 3.21 113 3.21
                           129 3.21 114 3.21  71 3.22  35 3.22  56 3.22  50 3.22  38 3.22  68 3.22
  54  0.667  0.533  1.000- 264 1.97 279 1.97 282 1.97 202 1.98 129 3.21 114 3.21 127 3.21 112 3.21
                           130 3.21 132 3.21  36 3.22  72 3.22  51 3.22  39 3.22  57 3.22  69 3.22
  55  0.667  0.733  0.333- 280 1.97 265 1.97 283 1.97 206 1.98 116 3.21 134 3.21 130 3.21 131 3.21
                           115 3.21 133 3.21  37 3.22  73 3.22  52 3.22  58 3.22  40 3.22  70 3.22
  56  0.667  0.733  0.666- 281 1.97 284 1.97 266 1.97 207 1.98 131 3.21 132 3.21 134 3.21 116 3.21
                           135 3.21 117 3.21  74 3.22  38 3.22  53 3.22  59 3.22  71 3.22  41 3.22
  57  0.667  0.733  1.000- 282 1.97 285 1.97 267 1.97 205 1.98 130 3.21 117 3.21 133 3.21 115 3.21
                           135 3.21 132 3.21  39 3.22  75 3.22  60 3.22  54 3.22  42 3.22  72 3.22
  58  0.667  0.933  0.333- 283 1.97 271 1.97 268 1.97 209 1.98 133 3.21 118 3.21 121 3.21 134 3.21
                           122 3.21 119 3.21  61 3.22  40 3.22  46 3.22  55 3.22  43 3.22  73 3.22
  59  0.667  0.933  0.666- 284 1.97 272 1.97 269 1.97 210 1.98 135 3.21 134 3.21 119 3.21 120 3.21
                           122 3.21 123 3.21  62 3.22  41 3.22  47 3.22  56 3.22  44 3.22  74 3.22
  60  0.667  0.933  1.000- 273 1.97 270 1.97 285 1.97 208 1.98 133 3.21 135 3.21 118 3.21 120 3.21
                           123 3.21 121 3.21  63 3.22  42 3.22  48 3.22  57 3.22  45 3.22  75 3.22
  61  0.867  0.133  0.333- 286 1.97 271 1.97 289 1.97 212 1.98 121 3.21 122 3.21 137 3.21 136 3.21
                           140 3.21 139 3.21  58 3.22   4 3.22  73 3.22  64 3.22  46 3.22   1 3.22
  62  0.867  0.133  0.666- 287 1.97 290 1.97 272 1.97 213 1.98 138 3.21 141 3.21 137 3.21 122 3.21
                           123 3.21 140 3.21  59 3.22   5 3.22  74 3.22  65 3.22   2 3.22  47 3.22
  63  0.867  0.133  1.000- 291 1.97 273 1.97 288 1.97 211 1.98 136 3.21 123 3.21 121 3.21 139 3.21
                           138 3.21 141 3.21  60 3.22   6 3.22  66 3.22  48 3.22  75 3.22   3 3.22
  64  0.867  0.333  0.333- 274 1.97 289 1.97 292 1.97 215 1.98 125 3.21 139 3.21 140 3.21 124 3.21
                           143 3.21 142 3.21   7 3.22  46 3.22  67 3.22  61 3.22  49 3.22   4 3.22
  65  0.867  0.333  0.666- 290 1.97 293 1.97 275 1.97 216 1.98 141 3.21 144 3.21 126 3.21 140 3.21
                           143 3.21 125 3.21   8 3.22  47 3.22  68 3.22  62 3.22  50 3.22   5 3.22
  66  0.867  0.333  1.000- 294 1.97 276 1.97 291 1.97 214 1.98 139 3.21 142 3.21 124 3.21 141 3.21
                           126 3.21 144 3.21  48 3.22   9 3.22  63 3.22  69 3.22  51 3.22   6 3.22
  67  0.867  0.533  0.333- 292 1.97 295 1.97 277 1.97 218 1.98 143 3.21 142 3.21 145 3.21 128 3.21
                           146 3.21 127 3.21  10 3.22  49 3.22  64 3.22  70 3.22   7 3.22  52 3.22
  68  0.867  0.533  0.666- 293 1.97 296 1.97 278 1.97 219 1.98 144 3.21 143 3.21 128 3.21 147 3.21
                           146 3.21 129 3.21  50 3.22  11 3.22  71 3.22  65 3.22  53 3.22   8 3.22
  69  0.867  0.533  1.000- 294 1.97 279 1.97 297 1.97 217 1.98 142 3.21 144 3.21 127 3.21 129 3.21
                           147 3.21 145 3.21  51 3.22  12 3.22  72 3.22  66 3.22   9 3.22  54 3.22
  70  0.867  0.733  0.333- 295 1.97 298 1.97 280 1.97 221 1.98 146 3.21 145 3.21 149 3.21 131 3.21
                           148 3.21 130 3.21  13 3.22  52 3.22  73 3.22  10 3.22  67 3.22  55 3.22
  71  0.867  0.733  0.666- 296 1.97 281 1.97 299 1.97 222 1.98 146 3.21 147 3.21 131 3.21 132 3.21
                           150 3.21 149 3.21  14 3.22  53 3.22  68 3.22  11 3.22  74 3.22  56 3.22
  72  0.867  0.733  1.000- 297 1.97 300 1.97 282 1.97 220 1.98 145 3.21 148 3.21 147 3.21 130 3.21
                           150 3.21 132 3.21  15 3.22  54 3.22  69 3.22  12 3.22  75 3.22  57 3.22
  73  0.867  0.933  0.333- 298 1.97 283 1.97 286 1.97 224 1.98 149 3.21 137 3.21 134 3.21 148 3.21
                           133 3.21 136 3.21   1 3.22  55 3.22  70 3.22  61 3.22  13 3.22  58 3.22
  74  0.867  0.933  0.666- 284 1.97 299 1.97 287 1.97 225 1.98 149 3.21 150 3.21 134 3.21 137 3.21
                           138 3.21 135 3.21  56 3.22   2 3.22  62 3.22  71 3.22  14 3.22  59 3.22
  75  0.867  0.933  1.000- 288 1.97 285 1.97 300 1.97 223 1.98 150 3.21 148 3.21 136 3.21 135 3.21
                           133 3.21 138 3.21  57 3.22   3 3.22  63 3.22  72 3.22  60 3.22  15 3.22
  76  0.133  0.067  0.166- 166 1.97 163 1.97 151 1.97 226 1.98  18 3.21  16 3.21   1 3.21   3 3.21
                            15 3.21  13 3.21  94 3.22 148 3.22  79 3.22  88 3.22  91 3.22 136 3.22
  77  0.133  0.067  0.500- 164 1.97 152 1.97 167 1.97 227 1.98   1 3.21  13 3.21   2 3.21  14 3.21
                            16 3.21  17 3.21 149 3.22  89 3.22  95 3.22  92 3.22  80 3.22 137 3.22
  78  0.133  0.067  0.833- 168 1.97 153 1.97 165 1.97 228 1.98   2 3.21  14 3.21  17 3.21   3 3.21
                            18 3.21  15 3.21  96 3.22 150 3.22  81 3.22  90 3.22 138 3.22  93 3.22
  79  0.133  0.267  0.166- 154 1.97 151 1.97 169 1.97 229 1.98   6 3.21  21 3.21   3 3.21  19 3.21
                             4 3.21   1 3.21  97 3.22 136 3.22  94 3.22  76 3.22  82 3.22 139 3.22
  80  0.133  0.267  0.500- 170 1.97 155 1.97 152 1.97 230 1.98   4 3.21  20 3.21  19 3.21   5 3.21
                             2 3.21   1 3.21  98 3.22 137 3.22  95 3.22  83 3.22  77 3.22 140 3.22
  81  0.133  0.267  0.833- 171 1.97 156 1.97 153 1.97 231 1.98  21 3.21   6 3.21  20 3.21   2 3.21
                             5 3.21   3 3.21  99 3.22 138 3.22  78 3.22  84 3.22  96 3.22 141 3.22
  82  0.133  0.467  0.166- 157 1.97 172 1.97 154 1.97 232 1.98   9 3.21   7 3.21  24 3.21   6 3.21
                            22 3.21   4 3.21 100 3.22 139 3.22  85 3.22  79 3.22  97 3.22 142 3.22
  83  0.133  0.467  0.500- 158 1.97 155 1.97 173 1.97 233 1.98   8 3.21   7 3.21   5 3.21  23 3.21
                             4 3.21  22 3.21 140 3.22 101 3.22  86 3.22  80 3.22 143 3.22  98 3.22
  84  0.133  0.467  0.833- 174 1.97 159 1.97 156 1.97 234 1.98  24 3.21   8 3.21   9 3.21   5 3.21
                            23 3.21   6 3.21 102 3.22 141 3.22  81 3.22  87 3.22  99 3.22 144 3.22
  85  0.133  0.667  0.166- 160 1.97 175 1.97 157 1.97 235 1.98  27 3.21  25 3.21   9 3.21  12 3.21
                             7 3.21  10 3.21 103 3.22 142 3.22  82 3.22  88 3.22 100 3.22 145 3.22
  86  0.133  0.667  0.500- 161 1.97 158 1.97 176 1.97 236 1.98  11 3.21  10 3.21   8 3.21   7 3.21
                            26 3.21  25 3.21 143 3.22 104 3.22  83 3.22  89 3.22 146 3.22 101 3.22
  87  0.133  0.667  0.833- 159 1.97 162 1.97 177 1.97 237 1.98  12 3.21  26 3.21   8 3.21  11 3.21
                            27 3.21   9 3.21 105 3.22 144 3.22  90 3.22  84 3.22 102 3.22 147 3.22
  88  0.133  0.867  0.166- 163 1.97 178 1.97 160 1.97 238 1.98  13 3.21  28 3.21  15 3.21  30 3.21
                            10 3.21  12 3.21  91 3.22 145 3.22  76 3.22  85 3.22 103 3.22 148 3.22
  89  0.133  0.867  0.500- 164 1.97 179 1.97 161 1.97 239 1.98  14 3.21  29 3.21  11 3.21  13 3.21
                            28 3.21  10 3.21  92 3.22 146 3.22  77 3.22 104 3.22  86 3.22 149 3.22
  90  0.133  0.867  0.833- 165 1.97 162 1.97 180 1.97 240 1.98  14 3.21  12 3.21  15 3.21  30 3.21
                            29 3.21  11 3.21 147 3.22  93 3.22  87 3.22  78 3.22 105 3.22 150 3.22
  91  0.333  0.067  0.166- 166 1.97 181 1.97 178 1.97 241 1.98  16 3.21  33 3.21  18 3.21  31 3.21
                            30 3.21  28 3.21 109 3.22  88 3.22  76 3.22  94 3.22 103 3.22 106 3.22
  92  0.333  0.067  0.500- 179 1.97 167 1.97 182 1.97 242 1.98  17 3.21  16 3.21  29 3.21  28 3.21
                            32 3.21  31 3.21  89 3.22 110 3.22 104 3.22  77 3.22  95 3.22 107 3.22
  93  0.333  0.067  0.833- 183 1.97 168 1.97 180 1.97 243 1.98  17 3.21  29 3.21  32 3.21  18 3.21
                            30 3.21  33 3.21 111 3.22  90 3.22 105 3.22  96 3.22 108 3.22  78 3.22
  94  0.333  0.267  0.166- 169 1.97 166 1.97 184 1.97 244 1.98  19 3.21  21 3.21  18 3.21  16 3.21
                            34 3.21  36 3.21  76 3.22 112 3.22  97 3.22  79 3.22  91 3.22 109 3.22
  95  0.333  0.267  0.500- 170 1.97 185 1.97 167 1.97 245 1.98  19 3.21  20 3.21  34 3.21  16 3.21
                            17 3.21  35 3.21 113 3.22  98 3.22  77 3.22  80 3.22  92 3.22 110 3.22
  96  0.333  0.267  0.833- 171 1.97 186 1.97 168 1.97 246 1.98  35 3.21  20 3.21  17 3.21  21 3.21
                            36 3.21  18 3.21  78 3.22 114 3.22  99 3.22  81 3.22  93 3.22 111 3.22
  97  0.333  0.467  0.166- 169 1.97 172 1.97 187 1.97 247 1.98  22 3.21  37 3.21  19 3.21  21 3.21
                            24 3.21  39 3.21  79 3.22 115 3.22  94 3.22 100 3.22 112 3.22  82 3.22
  98  0.333  0.467  0.500- 173 1.97 188 1.97 170 1.97 248 1.98  23 3.21  22 3.21  38 3.21  37 3.21
                            19 3.21  20 3.21 116 3.22  80 3.22  95 3.22 101 3.22 113 3.22  83 3.22
  99  0.333  0.467  0.833- 174 1.97 171 1.97 189 1.97 249 1.98  23 3.21  24 3.21  39 3.21  20 3.21
                            21 3.21  38 3.21  81 3.22 117 3.22  96 3.22 102 3.22  84 3.22 114 3.22
 100  0.333  0.667  0.166- 172 1.97 175 1.97 190 1.97 250 1.98  27 3.21  42 3.21  22 3.21  40 3.21
                            25 3.21  24 3.21  82 3.22 118 3.22  97 3.22 103 3.22 115 3.22  85 3.22
 101  0.333  0.667  0.500- 173 1.97 176 1.97 191 1.97 251 1.98  41 3.21  23 3.21  26 3.21  22 3.21
                            25 3.21  40 3.21  83 3.22 119 3.22  98 3.22 104 3.22 116 3.22  86 3.22
 102  0.333  0.667  0.833- 177 1.97 174 1.97 192 1.97 252 1.98  26 3.21  27 3.21  24 3.21  42 3.21
                            41 3.21  23 3.21  84 3.22 120 3.22  99 3.22 105 3.22  87 3.22 117 3.22
 103  0.333  0.867  0.166- 175 1.97 178 1.97 193 1.97 253 1.98  28 3.21  43 3.21  25 3.21  27 3.21
                            30 3.21  45 3.21 106 3.22  85 3.22 100 3.22  91 3.22 118 3.22  88 3.22
 104  0.333  0.867  0.500- 179 1.97 194 1.97 176 1.97 254 1.98  28 3.21  29 3.21  25 3.21  44 3.21
                            43 3.21  26 3.21  86 3.22 107 3.22  92 3.22  89 3.22 101 3.22 119 3.22
 105  0.333  0.867  0.833- 180 1.97 177 1.97 195 1.97 255 1.98  29 3.21  26 3.21  30 3.21  44 3.21
                            45 3.21  27 3.21 108 3.22  87 3.22  93 3.22 102 3.22  90 3.22 120 3.22
 106  0.533  0.067  0.166- 181 1.97 196 1.97 193 1.97 256 1.98  33 3.21  31 3.21  46 3.21  43 3.21
                            45 3.21  48 3.21 103 3.22 124 3.22 118 3.22 109 3.22 121 3.22  91 3.22
 107  0.533  0.067  0.500- 182 1.97 197 1.97 194 1.97 257 1.98  31 3.21  32 3.21  46 3.21  47 3.21
                            43 3.21  44 3.21 125 3.22 104 3.22 110 3.22 119 3.22 122 3.22  92 3.22
 108  0.533  0.067  0.833- 198 1.97 195 1.97 183 1.97 258 1.98  47 3.21  32 3.21  45 3.21  44 3.21
                            48 3.21  33 3.21 105 3.22 126 3.22 120 3.22 123 3.22 111 3.22  93 3.22
 109  0.533  0.267  0.166- 184 1.97 181 1.97 199 1.97 259 1.98  34 3.21  33 3.21  31 3.21  51 3.21
                            36 3.21  49 3.21  91 3.22 127 3.22 106 3.22 124 3.22 112 3.22  94 3.22
 110  0.533  0.267  0.500- 185 1.97 182 1.97 200 1.97 260 1.98  34 3.21  32 3.21  35 3.21  31 3.21
                            50 3.21  49 3.21 128 3.22  92 3.22 107 3.22 113 3.22 125 3.22  95 3.22
 111  0.533  0.267  0.833- 186 1.97 183 1.97 201 1.97 261 1.98  35 3.21  32 3.21  36 3.21  50 3.21
                            51 3.21  33 3.21 129 3.22  93 3.22 108 3.22 114 3.22 126 3.22  96 3.22
 112  0.533  0.467  0.166- 187 1.97 202 1.97 184 1.97 262 1.98  37 3.21  39 3.21  52 3.21  34 3.21
                            54 3.21  36 3.21 130 3.22  94 3.22 115 3.22  97 3.22 109 3.22 127 3.22
 113  0.533  0.467  0.500- 188 1.97 185 1.97 203 1.97 263 1.98  37 3.21  38 3.21  34 3.21  52 3.21
                            53 3.21  35 3.21  95 3.22 131 3.22 116 3.22 110 3.22  98 3.22 128 3.22
 114  0.533  0.467  0.833- 189 1.97 204 1.97 186 1.97 264 1.98  39 3.21  35 3.21  38 3.21  54 3.21
                            36 3.21  53 3.21  96 3.22 132 3.22 117 3.22 111 3.22  99 3.22 129 3.22
 115  0.533  0.667  0.166- 190 1.97 187 1.97 205 1.97 265 1.98  40 3.21  42 3.21  57 3.21  55 3.21
                            37 3.21  39 3.21 133 3.22  97 3.22 112 3.22 118 3.22 130 3.22 100 3.22
 116  0.533  0.667  0.500- 206 1.97 191 1.97 188 1.97 266 1.98  55 3.21  37 3.21  41 3.21  56 3.21
                            40 3.21  38 3.21  98 3.22 134 3.22 113 3.22 119 3.22 131 3.22 101 3.22
 117  0.533  0.667  0.833- 207 1.97 192 1.97 189 1.97 267 1.98  57 3.21  39 3.21  42 3.21  41 3.21
                            56 3.21  38 3.21 135 3.22  99 3.22 114 3.22 120 3.22 132 3.22 102 3.22
 118  0.533  0.867  0.166- 193 1.97 190 1.97 208 1.97 268 1.98  45 3.21  42 3.21  58 3.21  60 3.21
                            40 3.21  43 3.21 121 3.22 100 3.22 115 3.22 106 3.22 133 3.22 103 3.22
 119  0.533  0.867  0.500- 194 1.97 191 1.97 209 1.97 269 1.98  44 3.21  43 3.21  59 3.21  41 3.21
                            40 3.21  58 3.21 122 3.22 101 3.22 107 3.22 116 3.22 134 3.22 104 3.22
 120  0.533  0.867  0.833- 210 1.97 195 1.97 192 1.97 270 1.98  45 3.21  60 3.21  44 3.21  42 3.21
                            59 3.21  41 3.21 123 3.22 102 3.22 108 3.22 117 3.22 135 3.22 105 3.22
 121  0.733  0.067  0.166- 196 1.97 211 1.97 208 1.97 271 1.98  48 3.21  46 3.21  61 3.21  63 3.21
                            58 3.21  60 3.21 118 3.22 139 3.22 124 3.22 133 3.22 106 3.22 136 3.22
 122  0.733  0.067  0.500- 197 1.97 209 1.97 212 1.97 272 1.98  47 3.21  61 3.21  46 3.21  62 3.21
                            59 3.21  58 3.21 119 3.22 140 3.22 125 3.22 134 3.22 137 3.22 107 3.22
 123  0.733  0.067  0.833- 198 1.97 213 1.97 210 1.97 273 1.98  48 3.21  47 3.21  63 3.21  60 3.21
                            62 3.21  59 3.21 141 3.22 120 3.22 126 3.22 108 3.22 135 3.22 138 3.22
 124  0.733  0.267  0.166- 199 1.97 196 1.97 214 1.97 274 1.98  51 3.21  49 3.21  48 3.21  66 3.21
                            64 3.21  46 3.21 106 3.22 142 3.22 127 3.22 121 3.22 109 3.22 139 3.22
 125  0.733  0.267  0.500- 215 1.97 197 1.97 200 1.97 275 1.98  49 3.21  64 3.21  46 3.21  50 3.21
                            47 3.21  65 3.21 107 3.22 143 3.22 122 3.22 128 3.22 140 3.22 110 3.22
 126  0.733  0.267  0.833- 201 1.97 216 1.97 198 1.97 276 1.98  50 3.21  65 3.21  51 3.21  66 3.21
                            47 3.21  48 3.21 144 3.22 108 3.22 129 3.22 123 3.22 141 3.22 111 3.22
 127  0.733  0.467  0.166- 199 1.97 217 1.97 202 1.97 277 1.98  51 3.21  54 3.21  69 3.21  52 3.21
                            49 3.21  67 3.21 145 3.22 109 3.22 124 3.22 142 3.22 130 3.22 112 3.22
 128  0.733  0.467  0.500- 203 1.97 200 1.97 218 1.97 278 1.98  52 3.21  53 3.21  49 3.21  68 3.21
                            67 3.21  50 3.21 146 3.22 110 3.22 131 3.22 113 3.22 125 3.22 143 3.22
 129  0.733  0.467  0.833- 204 1.97 201 1.97 219 1.97 279 1.98  54 3.21  50 3.21  69 3.21  53 3.21
                            68 3.21  51 3.21 111 3.22 147 3.22 126 3.22 132 3.22 144 3.22 114 3.22
 130  0.733  0.667  0.166- 205 1.97 202 1.97 220 1.97 280 1.98  57 3.21  55 3.21  72 3.21  52 3.21
                            54 3.21  70 3.21 112 3.22 148 3.22 133 3.22 115 3.22 145 3.22 127 3.22
 131  0.733  0.667  0.500- 206 1.97 221 1.97 203 1.97 281 1.98  56 3.21  53 3.21  71 3.21  55 3.21
                            70 3.21  52 3.21 149 3.22 113 3.22 128 3.22 134 3.22 146 3.22 116 3.22
 132  0.733  0.667  0.833- 222 1.97 207 1.97 204 1.97 282 1.98  56 3.21  53 3.21  71 3.21  57 3.21
                            54 3.21  72 3.21 150 3.22 114 3.22 129 3.22 135 3.22 117 3.22 147 3.22
 133  0.733  0.867  0.166- 208 1.97 205 1.97 223 1.97 283 1.98  60 3.21  58 3.21  57 3.21  75 3.21
                            55 3.21  73 3.21 115 3.22 136 3.22 118 3.22 121 3.22 130 3.22 148 3.22
 134  0.733  0.867  0.500- 209 1.97 224 1.97 206 1.97 284 1.98  73 3.21  55 3.21  59 3.21  74 3.21
                            56 3.21  58 3.21 116 3.22 137 3.22 131 3.22 122 3.22 149 3.22 119 3.22
 135  0.733  0.867  0.833- 210 1.97 207 1.97 225 1.97 285 1.98  59 3.21  60 3.21  75 3.21  57 3.21
                            56 3.21  74 3.21 117 3.22 138 3.22 120 3.22 132 3.22 123 3.22 150 3.22
 136  0.933  0.067  0.166- 211 1.97 223 1.97 151 1.97 286 1.98  63 3.21   3 3.21  75 3.21  61 3.21
                             1 3.21  73 3.21  79 3.22 133 3.22 139 3.22 148 3.22 121 3.22  76 3.22
 137  0.933  0.067  0.500- 152 1.97 212 1.97 224 1.97 287 1.98  73 3.21  62 3.21  61 3.21   2 3.21
                            74 3.21   1 3.21 134 3.22  80 3.22 149 3.22 140 3.22  77 3.22 122 3.22
 138  0.933  0.067  0.833- 213 1.97 153 1.97 225 1.97 288 1.98  62 3.21   2 3.21  63 3.21   3 3.21
                            74 3.21  75 3.21  81 3.22 135 3.22 141 3.22 150 3.22  78 3.22 123 3.22
 139  0.933  0.267  0.166- 214 1.97 154 1.97 211 1.97 289 1.98  66 3.21   6 3.21  63 3.21  64 3.21
                             4 3.21  61 3.21  82 3.22 121 3.22 136 3.22 142 3.22  79 3.22 124 3.22
 140  0.933  0.267  0.500- 215 1.97 212 1.97 155 1.97 290 1.98   4 3.21  64 3.21   5 3.21  61 3.21
                            65 3.21  62 3.21  83 3.22 122 3.22 137 3.22 143 3.22  80 3.22 125 3.22
 141  0.933  0.267  0.833- 216 1.97 156 1.97 213 1.97 291 1.98  65 3.21  62 3.21   5 3.21  66 3.21
                            63 3.21   6 3.21 123 3.22  84 3.22 138 3.22 126 3.22 144 3.22  81 3.22
 142  0.933  0.467  0.166- 217 1.97 157 1.97 214 1.97 292 1.98  69 3.21   9 3.21  66 3.21  67 3.21
                             7 3.21  64 3.21 124 3.22  85 3.22 145 3.22 127 3.22 139 3.22  82 3.22
 143  0.933  0.467  0.500- 218 1.97 158 1.97 215 1.97 293 1.98  67 3.21  68 3.21  64 3.21   7 3.21
                             8 3.21  65 3.21  86 3.22 125 3.22 140 3.22 146 3.22 128 3.22  83 3.22
 144  0.933  0.467  0.833- 219 1.97 216 1.97 159 1.97 294 1.98  68 3.21  65 3.21  69 3.21   8 3.21
                             9 3.21  66 3.21 126 3.22  87 3.22 147 3.22 129 3.22 141 3.22  84 3.22
 145  0.933  0.667  0.166- 220 1.97 217 1.97 160 1.97 295 1.98  72 3.21  70 3.21  67 3.21  69 3.21
                            10 3.21  12 3.21 127 3.22  88 3.22 148 3.22 142 3.22 130 3.22  85 3.22
 146  0.933  0.667  0.500- 221 1.97 161 1.97 218 1.97 296 1.98  70 3.21  71 3.21  11 3.21  10 3.21
                            67 3.21  68 3.21 128 3.22  89 3.22 149 3.22 131 3.22 143 3.22  86 3.22
 147  0.933  0.667  0.833- 222 1.97 219 1.97 162 1.97 297 1.98  71 3.21  12 3.21  72 3.21  69 3.21
                            68 3.21  11 3.21  90 3.22 129 3.22 144 3.22 150 3.22 132 3.22  87 3.22
 148  0.933  0.867  0.166- 223 1.97 220 1.97 163 1.97 298 1.98  75 3.21  72 3.21  73 3.21  13 3.21
                            70 3.21  15 3.21 130 3.22  76 3.22 145 3.22 136 3.22 133 3.22  88 3.22
 149  0.933  0.867  0.500- 224 1.97 221 1.97 164 1.97 299 1.98  73 3.21  74 3.21  70 3.21  13 3.21
                            14 3.21  71 3.21  77 3.22 131 3.22 137 3.22 146 3.22 134 3.22  89 3.22
 150  0.933  0.867  0.833- 225 1.97 222 1.97 165 1.97 300 1.98  75 3.21  74 3.21  71 3.21  15 3.21
                            14 3.21  72 3.21 132 3.22  78 3.22 147 3.22 138 3.22 135 3.22  90 3.22
 151  0.067  0.133  0.125-  79 1.97 136 1.97  76 1.97   3 1.98
 152  0.067  0.133  0.459- 137 1.97  77 1.97  80 1.97   1 1.98
 153  0.067  0.133  0.792- 138 1.97  78 1.97  81 1.97   2 1.98
 154  0.067  0.333  0.125- 139 1.97  79 1.97  82 1.97   6 1.98
 155  0.067  0.333  0.459-  80 1.97  83 1.97 140 1.97   4 1.98
 156  0.067  0.333  0.792-  81 1.97 141 1.97  84 1.97   5 1.98
 157  0.067  0.533  0.125-  82 1.97 142 1.97  85 1.97   9 1.98
 158  0.067  0.533  0.459-  83 1.97 143 1.97  86 1.97   7 1.98
 159  0.067  0.533  0.792-  87 1.97  84 1.97 144 1.97   8 1.98
 160  0.067  0.733  0.125-  85 1.97  88 1.97 145 1.97  12 1.98
 161  0.067  0.733  0.459-  86 1.97 146 1.97  89 1.97  10 1.98
 162  0.067  0.733  0.792-  87 1.97  90 1.97 147 1.97  11 1.98
 163  0.067  0.933  0.125-  88 1.97  76 1.97 148 1.97  15 1.98
 164  0.067  0.933  0.459-  89 1.97  77 1.97 149 1.97  13 1.98
 165  0.067  0.933  0.792-  90 1.97  78 1.97 150 1.97  14 1.98
 166  0.267  0.133  0.125-  76 1.97  91 1.97  94 1.97  18 1.98
 167  0.267  0.133  0.459-  92 1.97  77 1.97  95 1.97  16 1.98
 168  0.267  0.133  0.792-  78 1.97  93 1.97  96 1.97  17 1.98
 169  0.267  0.333  0.125-  94 1.97  97 1.97  79 1.97  21 1.98
 170  0.267  0.333  0.459-  95 1.97  80 1.97  98 1.97  19 1.98
 171  0.267  0.333  0.792-  96 1.97  81 1.97  99 1.97  20 1.98
 172  0.267  0.533  0.125-  82 1.97 100 1.97  97 1.97  24 1.98
 173  0.267  0.533  0.459-  98 1.97 101 1.97  83 1.97  22 1.98
 174  0.267  0.533  0.792-  99 1.97  84 1.97 102 1.97  23 1.98
 175  0.267  0.733  0.125- 103 1.97  85 1.97 100 1.97  27 1.98
 176  0.267  0.733  0.459- 101 1.97 104 1.97  86 1.97  25 1.98
 177  0.267  0.733  0.792- 102 1.97 105 1.97  87 1.97  26 1.98
 178  0.267  0.933  0.125- 103 1.97  88 1.97  91 1.97  30 1.98
 179  0.267  0.933  0.459-  92 1.97 104 1.97  89 1.97  28 1.98
 180  0.267  0.933  0.792- 105 1.97  93 1.97  90 1.97  29 1.98
 181  0.467  0.133  0.125- 106 1.97  91 1.97 109 1.97  33 1.98
 182  0.467  0.133  0.459- 107 1.97 110 1.97  92 1.97  31 1.98
 183  0.467  0.133  0.792-  93 1.97 111 1.97 108 1.97  32 1.98
 184  0.467  0.333  0.125- 109 1.97  94 1.97 112 1.97  36 1.98
 185  0.467  0.333  0.459- 110 1.97 113 1.97  95 1.97  34 1.98
 186  0.467  0.333  0.792- 111 1.97  96 1.97 114 1.97  35 1.98
 187  0.467  0.533  0.125- 112 1.97 115 1.97  97 1.97  39 1.98
 188  0.467  0.533  0.459- 113 1.97 116 1.97  98 1.97  37 1.98
 189  0.467  0.533  0.792- 114 1.97 117 1.97  99 1.97  38 1.98
 190  0.467  0.733  0.125- 118 1.97 115 1.97 100 1.97  42 1.98
 191  0.467  0.733  0.459- 116 1.97 119 1.97 101 1.97  40 1.98
 192  0.467  0.733  0.792- 117 1.97 102 1.97 120 1.97  41 1.98
 193  0.467  0.933  0.125- 118 1.97 106 1.97 103 1.97  45 1.98
 194  0.467  0.933  0.459- 119 1.97 104 1.97 107 1.97  43 1.98
 195  0.467  0.933  0.792- 105 1.97 108 1.97 120 1.97  44 1.98
 196  0.667  0.133  0.125- 121 1.97 124 1.97 106 1.97  48 1.98
 197  0.667  0.133  0.459- 107 1.97 122 1.97 125 1.97  46 1.98
 198  0.667  0.133  0.792- 123 1.97 108 1.97 126 1.97  47 1.98
 199  0.667  0.333  0.125- 124 1.97 127 1.97 109 1.97  51 1.98
 200  0.667  0.333  0.459- 128 1.97 125 1.97 110 1.97  49 1.98
 201  0.667  0.333  0.792- 126 1.97 111 1.97 129 1.97  50 1.98
 202  0.667  0.533  0.125- 112 1.97 127 1.97 130 1.97  54 1.98
 203  0.667  0.533  0.459- 128 1.97 131 1.97 113 1.97  52 1.98
 204  0.667  0.533  0.792- 129 1.97 132 1.97 114 1.97  53 1.98
 205  0.667  0.733  0.125- 130 1.97 133 1.97 115 1.97  57 1.98
 206  0.667  0.733  0.459- 131 1.97 116 1.97 134 1.97  55 1.98
 207  0.667  0.733  0.792- 117 1.97 132 1.97 135 1.97  56 1.98
 208  0.667  0.933  0.125- 133 1.97 118 1.97 121 1.97  60 1.98
 209  0.667  0.933  0.459- 134 1.97 122 1.97 119 1.97  58 1.98
 210  0.667  0.933  0.792- 135 1.97 120 1.97 123 1.97  59 1.98
 211  0.867  0.133  0.125- 136 1.97 121 1.97 139 1.97  63 1.98
 212  0.867  0.133  0.459- 137 1.97 140 1.97 122 1.97  61 1.98
 213  0.867  0.133  0.792- 138 1.97 123 1.97 141 1.97  62 1.98
 214  0.867  0.333  0.125- 139 1.97 124 1.97 142 1.97  66 1.98
 215  0.867  0.333  0.459- 125 1.97 140 1.97 143 1.97  64 1.98
 216  0.867  0.333  0.792- 141 1.97 144 1.97 126 1.97  65 1.98
 217  0.867  0.533  0.125- 142 1.97 145 1.97 127 1.97  69 1.98
 218  0.867  0.533  0.459- 143 1.97 128 1.97 146 1.97  67 1.98
 219  0.867  0.533  0.792- 144 1.97 147 1.97 129 1.97  68 1.98
 220  0.867  0.733  0.125- 145 1.97 148 1.97 130 1.97  72 1.98
 221  0.867  0.733  0.459- 146 1.97 131 1.97 149 1.97  70 1.98
 222  0.867  0.733  0.792- 132 1.97 147 1.97 150 1.97  71 1.98
 223  0.867  0.933  0.125- 148 1.97 136 1.97 133 1.97  75 1.98
 224  0.867  0.933  0.459- 149 1.97 134 1.97 137 1.97  73 1.98
 225  0.867  0.933  0.792- 150 1.97 138 1.97 135 1.97  74 1.98
 226  0.133  0.067  0.292-   1 1.97  16 1.97  13 1.97  76 1.98
 227  0.133  0.067  0.625-  14 1.97   2 1.97  17 1.97  77 1.98
 228  0.133  0.067  0.959-  18 1.97  15 1.97   3 1.97  78 1.98
 229  0.133  0.267  0.292-   4 1.97   1 1.97  19 1.97  79 1.98
 230  0.133  0.267  0.625-   5 1.97  20 1.97   2 1.97  80 1.98
 231  0.133  0.267  0.959-   6 1.97  21 1.97   3 1.97  81 1.98
 232  0.133  0.467  0.292-   7 1.97  22 1.97   4 1.97  82 1.98
 233  0.133  0.467  0.625-   8 1.97   5 1.97  23 1.97  83 1.98
 234  0.133  0.467  0.959-   9 1.97  24 1.97   6 1.97  84 1.98
 235  0.133  0.667  0.292-   7 1.97  10 1.97  25 1.97  85 1.98
 236  0.133  0.667  0.625-  26 1.97  11 1.97   8 1.97  86 1.98
 237  0.133  0.667  0.959-  12 1.97  27 1.97   9 1.97  87 1.98
 238  0.133  0.867  0.292-  13 1.97  28 1.97  10 1.97  88 1.98
 239  0.133  0.867  0.625-  11 1.97  29 1.97  14 1.97  89 1.98
 240  0.133  0.867  0.959-  15 1.97  12 1.97  30 1.97  90 1.98
 241  0.333  0.067  0.292-  16 1.97  31 1.97  28 1.97  91 1.98
 242  0.333  0.067  0.625-  17 1.97  32 1.97  29 1.97  92 1.98
 243  0.333  0.067  0.959-  30 1.97  33 1.97  18 1.97  93 1.98
 244  0.333  0.267  0.292-  19 1.97  16 1.97  34 1.97  94 1.98
 245  0.333  0.267  0.625-  35 1.97  20 1.97  17 1.97  95 1.98
 246  0.333  0.267  0.959-  21 1.97  18 1.97  36 1.97  96 1.98
 247  0.333  0.467  0.292-  37 1.97  22 1.97  19 1.97  97 1.98
 248  0.333  0.467  0.625-  23 1.97  20 1.97  38 1.97  98 1.98
 249  0.333  0.467  0.959-  24 1.97  39 1.97  21 1.97  99 1.98
 250  0.333  0.667  0.292-  22 1.97  25 1.97  40 1.97 100 1.98
 251  0.333  0.667  0.625-  41 1.97  26 1.97  23 1.97 101 1.98
 252  0.333  0.667  0.959-  27 1.97  42 1.97  24 1.97 102 1.98
 253  0.333  0.867  0.292-  43 1.97  28 1.97  25 1.97 103 1.98
 254  0.333  0.867  0.625-  29 1.97  44 1.97  26 1.97 104 1.98
 255  0.333  0.867  0.959-  30 1.97  45 1.97  27 1.97 105 1.98
 256  0.533  0.067  0.292-  31 1.97  46 1.97  43 1.97 106 1.98
 257  0.533  0.067  0.625-  32 1.97  47 1.97  44 1.97 107 1.98
 258  0.533  0.067  0.959-  45 1.97  33 1.97  48 1.97 108 1.98
 259  0.533  0.267  0.292-  34 1.97  31 1.97  49 1.97 109 1.98
 260  0.533  0.267  0.625-  35 1.97  32 1.97  50 1.97 110 1.98
 261  0.533  0.267  0.959-  36 1.97  51 1.97  33 1.97 111 1.98
 262  0.533  0.467  0.292-  37 1.97  34 1.97  52 1.97 112 1.98
 263  0.533  0.467  0.625-  38 1.97  53 1.97  35 1.97 113 1.98
 264  0.533  0.467  0.959-  39 1.97  54 1.97  36 1.97 114 1.98
 265  0.533  0.667  0.292-  40 1.97  55 1.97  37 1.97 115 1.98
 266  0.533  0.667  0.625-  41 1.97  38 1.97  56 1.97 116 1.98
 267  0.533  0.667  0.959-  42 1.97  39 1.97  57 1.97 117 1.98
 268  0.533  0.867  0.292-  43 1.97  40 1.97  58 1.97 118 1.98
 269  0.533  0.867  0.625-  44 1.97  41 1.97  59 1.97 119 1.98
 270  0.533  0.867  0.959-  45 1.97  60 1.97  42 1.97 120 1.98
 271  0.733  0.067  0.292-  46 1.97  58 1.97  61 1.97 121 1.98
 272  0.733  0.067  0.625-  47 1.97  59 1.97  62 1.97 122 1.98
 273  0.733  0.067  0.959-  48 1.97  60 1.97  63 1.97 123 1.98
 274  0.733  0.267  0.292-  64 1.97  49 1.97  46 1.97 124 1.98
 275  0.733  0.267  0.625-  50 1.97  65 1.97  47 1.97 125 1.98
 276  0.733  0.267  0.959-  48 1.97  51 1.97  66 1.97 126 1.98
 277  0.733  0.467  0.292-  52 1.97  49 1.97  67 1.97 127 1.98
 278  0.733  0.467  0.625-  53 1.97  68 1.97  50 1.97 128 1.98
 279  0.733  0.467  0.959-  69 1.97  54 1.97  51 1.97 129 1.98
 280  0.733  0.667  0.292-  55 1.97  52 1.97  70 1.97 130 1.98
 281  0.733  0.667  0.625-  53 1.97  56 1.97  71 1.97 131 1.98
 282  0.733  0.667  0.959-  57 1.97  54 1.97  72 1.97 132 1.98
 283  0.733  0.867  0.292-  58 1.97  73 1.97  55 1.97 133 1.98
 284  0.733  0.867  0.625-  74 1.97  56 1.97  59 1.97 134 1.98
 285  0.733  0.867  0.959-  75 1.97  60 1.97  57 1.97 135 1.98
 286  0.933  0.067  0.292-   1 1.97  61 1.97  73 1.97 136 1.98
 287  0.933  0.067  0.625-  62 1.97   2 1.97  74 1.97 137 1.98
 288  0.933  0.067  0.959-  75 1.97   3 1.97  63 1.97 138 1.98
 289  0.933  0.267  0.292-   4 1.97  64 1.97  61 1.97 139 1.98
 290  0.933  0.267  0.625-  65 1.97  62 1.97   5 1.97 140 1.98
 291  0.933  0.267  0.959-  63 1.97  66 1.97   6 1.97 141 1.98
 292  0.933  0.467  0.292-  67 1.97  64 1.97   7 1.97 142 1.98
 293  0.933  0.467  0.625-  68 1.97  65 1.97   8 1.97 143 1.98
 294  0.933  0.467  0.959-  69 1.97  66 1.97   9 1.97 144 1.98
 295  0.933  0.667  0.292-  67 1.97  70 1.97  10 1.97 145 1.98
 296  0.933  0.667  0.625-  71 1.97  68 1.97  11 1.97 146 1.98
 297  0.933  0.667  0.959-  72 1.97  12 1.97  69 1.97 147 1.98
 298  0.933  0.867  0.292-  73 1.97  13 1.97  70 1.97 148 1.98
 299  0.933  0.867  0.625-  74 1.97  14 1.97  71 1.97 149 1.98
 300  0.933  0.867  0.959-  75 1.97  15 1.97  72 1.97 150 1.98
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3530.6290

  direct lattice vectors                    reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547

  position of ions in fractional coordinates (direct lattice)
     0.066666666  0.133333287  0.333045365
     0.066666703  0.133333367  0.666378683
     0.066666659  0.133333283  0.999712038
     0.066666672  0.333333250  0.333045429
     0.066666697  0.333333318  0.666378686
     0.066666706  0.333333261  0.999712073
     0.066666697  0.533333273  0.333045355
     0.066666730  0.533333286  0.666378706
     0.066666681  0.533333231  0.999712071
     0.066666637  0.733333283  0.333045413
     0.066666637  0.733333272  0.666378624
     0.066666679  0.733333293  0.999711981
     0.066666650  0.933333271  0.333045360
     0.066666668  0.933333268  0.666378702
     0.066666696  0.933333287  0.999712047
     0.266666763  0.133333281  0.333045331
     0.266666751  0.133333286  0.666378708
     0.266666657  0.133333282  0.999712072
     0.266666662  0.333333266  0.333045362
     0.266666640  0.333333272  0.666378700
     0.266666670  0.333333315  0.999712046
     0.266666721  0.533333337  0.333045349
     0.266666739  0.533333267  0.666378677
     0.266666659  0.533333258  0.999712010
     0.266666708  0.733333314  0.333045356
     0.266666632  0.733333235  0.666378744
     0.266666709  0.733333275  0.999712100
     0.266666660  0.933333249  0.333045350
     0.266666666  0.933333278  0.666378710
     0.266666671  0.933333245  0.999712031
     0.466666723  0.133333265  0.333045348
     0.466666728  0.133333321  0.666378699
     0.466666662  0.133333257  0.999712140
     0.466666736  0.333333311  0.333045343
     0.466666677  0.333333304  0.666378774
     0.466666719  0.333333322  0.999712007
     0.466666707  0.533333267  0.333045345
     0.466666691  0.533333296  0.666378685
     0.466666700  0.533333275  0.999711971
     0.466666718  0.733333317  0.333045305
     0.466666649  0.733333254  0.666378683
     0.466666667  0.733333290  0.999712043
     0.466666700  0.933333278  0.333045350
     0.466666695  0.933333275  0.666378680
     0.466666725  0.933333288  0.999712011
     0.666666647  0.133333258  0.333045330
     0.666666663  0.133333248  0.666378714
     0.666666733  0.133333304  0.999712041
     0.666666746  0.333333312  0.333045395
     0.666666726  0.333333303  0.666378707
     0.666666724  0.333333277  0.999712081
     0.666666655  0.533333279  0.333045358
     0.666666679  0.533333315  0.666378651
     0.666666625  0.533333223  0.999711996
     0.666666670  0.733333281  0.333045372
     0.666666713  0.733333280  0.666378667
     0.666666674  0.733333288  0.999712057
     0.666666689  0.933333298  0.333045301
     0.666666683  0.933333265  0.666378696
     0.666666696  0.933333304  0.999712030
     0.866666643  0.133333261  0.333045363
     0.866666664  0.133333255  0.666378715
     0.866666659  0.133333287  0.999712046
     0.866666667  0.333333280  0.333045340
     0.866666687  0.333333285  0.666378754
     0.866666663  0.333333256  0.999712057
     0.866666726  0.533333295  0.333045358
     0.866666666  0.533333276  0.666378676
     0.866666704  0.533333257  0.999712021
     0.866666711  0.733333310  0.333045403
     0.866666715  0.733333258  0.666378694
     0.866666725  0.733333249  0.999712087
     0.866666711  0.933333292  0.333045418
     0.866666674  0.933333259  0.666378671
     0.866666672  0.933333280  0.999712015
     0.133333387  0.066666766  0.166378704
     0.133333289  0.066666668  0.499711981
     0.133333321  0.066666730  0.833045306
     0.133333333  0.266666728  0.166378672
     0.133333345  0.266666731  0.499712020
     0.133333356  0.266666730  0.833045386
     0.133333336  0.466666759  0.166378652
     0.133333290  0.466666729  0.499712061
     0.133333373  0.466666736  0.833045384
     0.133333363  0.666666744  0.166378703
     0.133333238  0.666666667  0.499712046
     0.133333313  0.666666725  0.833045364
     0.133333334  0.866666747  0.166378727
     0.133333360  0.866666763  0.499712058
     0.133333301  0.866666701  0.833045368
     0.333333317  0.066666758  0.166378675
     0.333333228  0.066666679  0.499712055
     0.333333346  0.066666720  0.833045310
     0.333333266  0.266666767  0.166378697
     0.333333297  0.266666791  0.499711974
     0.333333298  0.266666727  0.833045302
     0.333333292  0.466666702  0.166378738
     0.333333368  0.466666761  0.499712018
     0.333333302  0.466666695  0.833045361
     0.333333315  0.666666694  0.166378670
     0.333333311  0.666666686  0.499712055
     0.333333285  0.666666694  0.833045392
     0.333333350  0.866666714  0.166378732
     0.333333283  0.866666724  0.499712030
     0.333333322  0.866666740  0.833045319
     0.533333330  0.066666687  0.166378701
     0.533333344  0.066666775  0.499712001
     0.533333353  0.066666714  0.833045355
     0.533333326  0.266666692  0.166378716
     0.533333288  0.266666702  0.499712040
     0.533333332  0.266666723  0.833045329
     0.533333285  0.466666757  0.166378701
     0.533333295  0.466666700  0.499712005
     0.533333281  0.466666724  0.833045366
     0.533333298  0.666666722  0.166378692
     0.533333333  0.666666686  0.499712002
     0.533333401  0.666666748  0.833045383
     0.533333345  0.866666709  0.166378657
     0.533333324  0.866666732  0.499712038
     0.533333328  0.866666710  0.833045385
     0.733333326  0.066666760  0.166378698
     0.733333326  0.066666725  0.499712023
     0.733333317  0.066666754  0.833045390
     0.733333280  0.266666713  0.166378685
     0.733333316  0.266666698  0.499711980
     0.733333374  0.266666789  0.833045326
     0.733333323  0.466666669  0.166378649
     0.733333308  0.466666755  0.499711998
     0.733333306  0.466666694  0.833045378
     0.733333252  0.666666710  0.166378671
     0.733333345  0.666666725  0.499712050
     0.733333321  0.666666701  0.833045324
     0.733333276  0.866666731  0.166378666
     0.733333308  0.866666683  0.499712006
     0.733333246  0.866666677  0.833045370
     0.933333343  0.066666747  0.166378654
     0.933333314  0.066666697  0.499712032
     0.933333329  0.066666756  0.833045323
     0.933333368  0.266666751  0.166378663
     0.933333348  0.266666726  0.499712015
     0.933333272  0.266666696  0.833045312
     0.933333298  0.466666732  0.166378643
     0.933333278  0.466666707  0.499712024
     0.933333272  0.466666724  0.833045291
     0.933333229  0.666666694  0.166378707
     0.933333310  0.666666758  0.499712026
     0.933333308  0.666666696  0.833045366
     0.933333261  0.866666692  0.166378693
     0.933333304  0.866666726  0.499712025
     0.933333270  0.866666696  0.833045378
     0.066666683  0.133333360  0.125287939
     0.066666620  0.133333298  0.458621367
     0.066666659  0.133333342  0.791954637
     0.066666680  0.333333314  0.125287957
     0.066666719  0.333333346  0.458621297
     0.066666640  0.333333255  0.791954625
     0.066666630  0.533333292  0.125288007
     0.066666618  0.533333243  0.458621272
     0.066666721  0.533333355  0.791954666
     0.066666720  0.733333321  0.125288020
     0.066666658  0.733333264  0.458621325
     0.066666656  0.733333316  0.791954652
     0.066666696  0.933333337  0.125287999
     0.066666698  0.933333267  0.458621319
     0.066666679  0.933333306  0.791954644
     0.266666677  0.133333340  0.125287943
     0.266666660  0.133333311  0.458621206
     0.266666617  0.133333279  0.791954617
     0.266666706  0.333333349  0.125287971
     0.266666675  0.333333266  0.458621322
     0.266666669  0.333333270  0.791954631
     0.266666653  0.533333324  0.125287981
     0.266666675  0.533333298  0.458621354
     0.266666703  0.533333294  0.791954664
     0.266666695  0.733333346  0.125288051
     0.266666646  0.733333291  0.458621310
     0.266666728  0.733333329  0.791954661
     0.266666695  0.933333288  0.125287997
     0.266666668  0.933333338  0.458621351
     0.266666663  0.933333295  0.791954605
     0.466666671  0.133333286  0.125287996
     0.466666682  0.133333296  0.458621303
     0.466666617  0.133333293  0.791954647
     0.466666707  0.333333255  0.125287981
     0.466666704  0.333333325  0.458621315
     0.466666673  0.333333275  0.791954575
     0.466666675  0.533333306  0.125288051
     0.466666708  0.533333307  0.458621205
     0.466666718  0.533333294  0.791954624
     0.466666694  0.733333372  0.125287986
     0.466666721  0.733333331  0.458621293
     0.466666666  0.733333242  0.791954643
     0.466666722  0.933333274  0.125287946
     0.466666659  0.933333275  0.458621317
     0.466666668  0.933333315  0.791954612
     0.666666693  0.133333294  0.125288033
     0.666666658  0.133333287  0.458621306
     0.666666693  0.133333333  0.791954670
     0.666666723  0.333333321  0.125287916
     0.666666665  0.333333355  0.458621301
     0.666666687  0.333333265  0.791954585
     0.666666615  0.533333268  0.125287964
     0.666666731  0.533333332  0.458621256
     0.666666691  0.533333291  0.791954621
     0.666666729  0.733333343  0.125287924
     0.666666662  0.733333259  0.458621337
     0.666666678  0.733333306  0.791954603
     0.666666686  0.933333276  0.125288008
     0.666666753  0.933333343  0.458621350
     0.666666666  0.933333311  0.791954636
     0.866666673  0.133333297  0.125287982
     0.866666698  0.133333306  0.458621303
     0.866666647  0.133333240  0.791954630
     0.866666690  0.333333238  0.125288029
     0.866666603  0.333333278  0.458621339
     0.866666752  0.333333372  0.791954670
     0.866666693  0.533333305  0.125287964
     0.866666705  0.533333286  0.458621269
     0.866666709  0.533333301  0.791954648
     0.866666702  0.733333287  0.125287959
     0.866666676  0.733333303  0.458621258
     0.866666628  0.733333271  0.791954717
     0.866666786  0.933333321  0.125288032
     0.866666665  0.933333260  0.458621334
     0.866666723  0.933333305  0.791954623
     0.133333344  0.066666724  0.291954674
     0.133333307  0.066666674  0.625287970
     0.133333332  0.066666681  0.958621310
     0.133333285  0.266666682  0.291954623
     0.133333314  0.266666746  0.625287940
     0.133333306  0.266666712  0.958621339
     0.133333354  0.466666737  0.291954615
     0.133333312  0.466666736  0.625288016
     0.133333334  0.466666697  0.958621285
     0.133333316  0.666666683  0.291954667
     0.133333344  0.666666693  0.625287991
     0.133333339  0.666666760  0.958621340
     0.133333310  0.866666683  0.291954646
     0.133333329  0.866666662  0.625287956
     0.133333261  0.866666650  0.958621272
     0.333333312  0.066666710  0.291954590
     0.333333337  0.066666736  0.625287942
     0.333333329  0.066666659  0.958621302
     0.333333267  0.266666676  0.291954643
     0.333333367  0.266666733  0.625287992
     0.333333287  0.266666696  0.958621279
     0.333333398  0.466666739  0.291954674
     0.333333269  0.466666708  0.625287960
     0.333333344  0.466666711  0.958621339
     0.333333309  0.666666670  0.291954605
     0.333333373  0.666666715  0.625287988
     0.333333315  0.666666691  0.958621281
     0.333333393  0.866666743  0.291954664
     0.333333328  0.866666756  0.625287971
     0.333333320  0.866666709  0.958621308
     0.533333360  0.066666741  0.291954658
     0.533333334  0.066666720  0.625287970
     0.533333241  0.066666640  0.958621277
     0.533333294  0.266666686  0.291954631
     0.533333334  0.266666745  0.625287955
     0.533333378  0.266666760  0.958621286
     0.533333278  0.466666652  0.291954647
     0.533333287  0.466666737  0.625287954
     0.533333316  0.466666737  0.958621241
     0.533333352  0.666666729  0.291954592
     0.533333273  0.666666667  0.625287931
     0.533333297  0.666666700  0.958621282
     0.533333274  0.866666676  0.291954731
     0.533333317  0.866666646  0.625287948
     0.533333363  0.866666736  0.958621265
     0.733333305  0.066666686  0.291954615
     0.733333260  0.066666668  0.625287981
     0.733333312  0.066666679  0.958621351
     0.733333357  0.266666704  0.291954581
     0.733333308  0.266666733  0.625287992
     0.733333291  0.266666636  0.958621328
     0.733333264  0.466666673  0.291954622
     0.733333323  0.466666696  0.625287969
     0.733333385  0.466666734  0.958621293
     0.733333284  0.666666673  0.291954592
     0.733333353  0.666666681  0.625287980
     0.733333276  0.666666684  0.958621354
     0.733333312  0.866666756  0.291954665
     0.733333344  0.866666671  0.625287981
     0.733333354  0.866666703  0.958621276
     0.933333373  0.066666784  0.291954640
     0.933333334  0.066666700  0.625288027
     0.933333310  0.066666620  0.958621287
     0.933333371  0.266666700  0.291954719
     0.933333226  0.266666623  0.625287962
     0.933333296  0.266666614  0.958621285
     0.933333268  0.466666691  0.291954680
     0.933333289  0.466666671  0.625287980
     0.933333279  0.466666618  0.958621331
     0.933333254  0.666666632  0.291954667
     0.933333284  0.666666645  0.625287937
     0.933333316  0.666666703  0.958621287
     0.933333305  0.866666722  0.291954654
     0.933333320  0.866666667  0.625287945
     0.933333338  0.866666665  0.958621341

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216
               217         217
               218         218
               219         219
               220         220
               221         221
               222         222
               223         223
               224         224
               225         225
               226         226
               227         227
               228         228
               229         229
               230         230
               231         231
               232         232
               233         233
               234         234
               235         235
               236         236
               237         237
               238         238
               239         239
               240         240
               241         241
               242         242
               243         243
               244         244
               245         245
               246         246
               247         247
               248         248
               249         249
               250         250
               251         251
               252         252
               253         253
               254         254
               255         255
               256         256
               257         257
               258         258
               259         259
               260         260
               261         261
               262         262
               263         263
               264         264
               265         265
               266         266
               267         267
               268         268
               269         269
               270         270
               271         271
               272         272
               273         273
               274         274
               275         275
               276         276
               277         277
               278         278
               279         279
               280         280
               281         281
               282         282
               283         283
               284         284
               285         285
               286         286
               287         287
               288         288
               289         289
               290         290
               291         291
               292         292
               293         293
               294         294
               295         295
               296         296
               297         297
               298         298
               299         299
               300         300

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Gamma-point only                        

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.062124963 -0.035867817  0.000000002     1.000000000 -0.000000000 -0.000000000
     0.062124978  0.035867843  0.000000002     0.000000000  1.000000000 -0.000000000
     0.000000002 -0.000000000  0.063554547    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.071735704  0.071735730  0.063554547

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    756
   number of dos      NEDOS =    301   number of ions     NIONS =    300
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   7365   max aug-charges    IRDMAX=  25840
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  108
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  216
   support grid    NGXF=   216 NGYF=  216 NGZF=  216
   ions per type =             150 150
   NGX,Y,Z   is equivalent  to a cutoff of  11.15, 11.15, 11.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.31, 22.31, 22.82 a.u.

 SYSTEM =  GaN 553 MD                              
 POSCAR =  Ga150 N150                              

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  26.25 26.25 25.66*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =   1000    number of steps for IOM
   NBLOCK =     10;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   = 1054.9    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.592E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  69.72 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =    1200.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.33E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.77        79.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142487  2.158987 17.759361  1.305276
  Thomas-Fermi vector in A             =   2.279185
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 molecular dynamics for ions
   using a microcanonical ensemble
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          156
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 
 k-points in units of 2pi/SCALE and weight: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.06666667  0.13333329  0.33304536
   0.06666670  0.13333337  0.66637868
   0.06666666  0.13333328  0.99971204
   0.06666667  0.33333325  0.33304543
   0.06666670  0.33333332  0.66637869
   0.06666671  0.33333326  0.99971207
   0.06666670  0.53333327  0.33304535
   0.06666673  0.53333329  0.66637871
   0.06666668  0.53333323  0.99971207
   0.06666664  0.73333328  0.33304541
   0.06666664  0.73333327  0.66637862
   0.06666668  0.73333329  0.99971198
   0.06666665  0.93333327  0.33304536
   0.06666667  0.93333327  0.66637870
   0.06666670  0.93333329  0.99971205
   0.26666676  0.13333328  0.33304533
   0.26666675  0.13333329  0.66637871
   0.26666666  0.13333328  0.99971207
   0.26666666  0.33333327  0.33304536
   0.26666664  0.33333327  0.66637870
   0.26666667  0.33333331  0.99971205
   0.26666672  0.53333334  0.33304535
   0.26666674  0.53333327  0.66637868
   0.26666666  0.53333326  0.99971201
   0.26666671  0.73333331  0.33304536
   0.26666663  0.73333324  0.66637874
   0.26666671  0.73333327  0.99971210
   0.26666666  0.93333325  0.33304535
   0.26666667  0.93333328  0.66637871
   0.26666667  0.93333324  0.99971203
   0.46666672  0.13333327  0.33304535
   0.46666673  0.13333332  0.66637870
   0.46666666  0.13333326  0.99971214
   0.46666674  0.33333331  0.33304534
   0.46666668  0.33333330  0.66637877
   0.46666672  0.33333332  0.99971201
   0.46666671  0.53333327  0.33304534
   0.46666669  0.53333330  0.66637869
   0.46666670  0.53333327  0.99971197
   0.46666672  0.73333332  0.33304530
   0.46666665  0.73333325  0.66637868
   0.46666667  0.73333329  0.99971204
   0.46666670  0.93333328  0.33304535
   0.46666670  0.93333327  0.66637868
   0.46666672  0.93333329  0.99971201
   0.66666665  0.13333326  0.33304533
   0.66666666  0.13333325  0.66637871
   0.66666673  0.13333330  0.99971204
   0.66666675  0.33333331  0.33304539
   0.66666673  0.33333330  0.66637871
   0.66666672  0.33333328  0.99971208
   0.66666665  0.53333328  0.33304536
   0.66666668  0.53333332  0.66637865
   0.66666662  0.53333322  0.99971200
   0.66666667  0.73333328  0.33304537
   0.66666671  0.73333328  0.66637867
   0.66666667  0.73333329  0.99971206
   0.66666669  0.93333330  0.33304530
   0.66666668  0.93333326  0.66637870
   0.66666670  0.93333330  0.99971203
   0.86666664  0.13333326  0.33304536
   0.86666666  0.13333326  0.66637872
   0.86666666  0.13333329  0.99971205
   0.86666667  0.33333328  0.33304534
   0.86666669  0.33333329  0.66637875
   0.86666666  0.33333326  0.99971206
   0.86666673  0.53333330  0.33304536
   0.86666667  0.53333328  0.66637868
   0.86666670  0.53333326  0.99971202
   0.86666671  0.73333331  0.33304540
   0.86666671  0.73333326  0.66637869
   0.86666672  0.73333325  0.99971209
   0.86666671  0.93333329  0.33304542
   0.86666667  0.93333326  0.66637867
   0.86666667  0.93333328  0.99971202
   0.13333339  0.06666677  0.16637870
   0.13333329  0.06666667  0.49971198
   0.13333332  0.06666673  0.83304531
   0.13333333  0.26666673  0.16637867
   0.13333335  0.26666673  0.49971202
   0.13333336  0.26666673  0.83304539
   0.13333334  0.46666676  0.16637865
   0.13333329  0.46666673  0.49971206
   0.13333337  0.46666674  0.83304538
   0.13333336  0.66666674  0.16637870
   0.13333324  0.66666667  0.49971205
   0.13333331  0.66666672  0.83304536
   0.13333333  0.86666675  0.16637873
   0.13333336  0.86666676  0.49971206
   0.13333330  0.86666670  0.83304537
   0.33333332  0.06666676  0.16637867
   0.33333323  0.06666668  0.49971205
   0.33333335  0.06666672  0.83304531
   0.33333327  0.26666677  0.16637870
   0.33333330  0.26666679  0.49971197
   0.33333330  0.26666673  0.83304530
   0.33333329  0.46666670  0.16637874
   0.33333337  0.46666676  0.49971202
   0.33333330  0.46666669  0.83304536
   0.33333331  0.66666669  0.16637867
   0.33333331  0.66666669  0.49971205
   0.33333328  0.66666669  0.83304539
   0.33333335  0.86666671  0.16637873
   0.33333328  0.86666672  0.49971203
   0.33333332  0.86666674  0.83304532
   0.53333333  0.06666669  0.16637870
   0.53333334  0.06666678  0.49971200
   0.53333335  0.06666671  0.83304535
   0.53333333  0.26666669  0.16637872
   0.53333329  0.26666670  0.49971204
   0.53333333  0.26666672  0.83304533
   0.53333329  0.46666676  0.16637870
   0.53333329  0.46666670  0.49971200
   0.53333328  0.46666672  0.83304537
   0.53333330  0.66666672  0.16637869
   0.53333333  0.66666669  0.49971200
   0.53333340  0.66666675  0.83304538
   0.53333335  0.86666671  0.16637866
   0.53333332  0.86666673  0.49971204
   0.53333333  0.86666671  0.83304538
   0.73333333  0.06666676  0.16637870
   0.73333333  0.06666673  0.49971202
   0.73333332  0.06666675  0.83304539
   0.73333328  0.26666671  0.16637869
   0.73333332  0.26666670  0.49971198
   0.73333337  0.26666679  0.83304533
   0.73333332  0.46666667  0.16637865
   0.73333331  0.46666675  0.49971200
   0.73333331  0.46666669  0.83304538
   0.73333325  0.66666671  0.16637867
   0.73333335  0.66666673  0.49971205
   0.73333332  0.66666670  0.83304532
   0.73333328  0.86666673  0.16637867
   0.73333331  0.86666668  0.49971201
   0.73333325  0.86666668  0.83304537
   0.93333334  0.06666675  0.16637865
   0.93333331  0.06666670  0.49971203
   0.93333333  0.06666676  0.83304532
   0.93333337  0.26666675  0.16637866
   0.93333335  0.26666673  0.49971201
   0.93333327  0.26666670  0.83304531
   0.93333330  0.46666673  0.16637864
   0.93333328  0.46666671  0.49971202
   0.93333327  0.46666672  0.83304529
   0.93333323  0.66666669  0.16637871
   0.93333331  0.66666676  0.49971203
   0.93333331  0.66666670  0.83304537
   0.93333326  0.86666669  0.16637869
   0.93333330  0.86666673  0.49971202
   0.93333327  0.86666670  0.83304538
   0.06666668  0.13333336  0.12528794
   0.06666662  0.13333330  0.45862137
   0.06666666  0.13333334  0.79195464
   0.06666668  0.33333331  0.12528796
   0.06666672  0.33333335  0.45862130
   0.06666664  0.33333325  0.79195462
   0.06666663  0.53333329  0.12528801
   0.06666662  0.53333324  0.45862127
   0.06666672  0.53333336  0.79195467
   0.06666672  0.73333332  0.12528802
   0.06666666  0.73333326  0.45862133
   0.06666666  0.73333332  0.79195465
   0.06666670  0.93333334  0.12528800
   0.06666670  0.93333327  0.45862132
   0.06666668  0.93333331  0.79195464
   0.26666668  0.13333334  0.12528794
   0.26666666  0.13333331  0.45862121
   0.26666662  0.13333328  0.79195462
   0.26666671  0.33333335  0.12528797
   0.26666668  0.33333327  0.45862132
   0.26666667  0.33333327  0.79195463
   0.26666665  0.53333332  0.12528798
   0.26666668  0.53333330  0.45862135
   0.26666670  0.53333329  0.79195466
   0.26666669  0.73333335  0.12528805
   0.26666665  0.73333329  0.45862131
   0.26666673  0.73333333  0.79195466
   0.26666670  0.93333329  0.12528800
   0.26666667  0.93333334  0.45862135
   0.26666666  0.93333330  0.79195460
   0.46666667  0.13333329  0.12528800
   0.46666668  0.13333330  0.45862130
   0.46666662  0.13333329  0.79195465
   0.46666671  0.33333325  0.12528798
   0.46666670  0.33333333  0.45862132
   0.46666667  0.33333328  0.79195457
   0.46666668  0.53333331  0.12528805
   0.46666671  0.53333331  0.45862121
   0.46666672  0.53333329  0.79195462
   0.46666669  0.73333337  0.12528799
   0.46666672  0.73333333  0.45862129
   0.46666667  0.73333324  0.79195464
   0.46666672  0.93333327  0.12528795
   0.46666666  0.93333327  0.45862132
   0.46666667  0.93333332  0.79195461
   0.66666669  0.13333329  0.12528803
   0.66666666  0.13333329  0.45862131
   0.66666669  0.13333333  0.79195467
   0.66666672  0.33333332  0.12528792
   0.66666667  0.33333335  0.45862130
   0.66666669  0.33333327  0.79195459
   0.66666662  0.53333327  0.12528796
   0.66666673  0.53333333  0.45862126
   0.66666669  0.53333329  0.79195462
   0.66666673  0.73333334  0.12528792
   0.66666666  0.73333326  0.45862134
   0.66666668  0.73333331  0.79195460
   0.66666669  0.93333328  0.12528801
   0.66666675  0.93333334  0.45862135
   0.66666667  0.93333331  0.79195464
   0.86666667  0.13333330  0.12528798
   0.86666670  0.13333331  0.45862130
   0.86666665  0.13333324  0.79195463
   0.86666669  0.33333324  0.12528803
   0.86666660  0.33333328  0.45862134
   0.86666675  0.33333337  0.79195467
   0.86666669  0.53333331  0.12528796
   0.86666671  0.53333329  0.45862127
   0.86666671  0.53333330  0.79195465
   0.86666670  0.73333329  0.12528796
   0.86666668  0.73333330  0.45862126
   0.86666663  0.73333327  0.79195472
   0.86666679  0.93333332  0.12528803
   0.86666666  0.93333326  0.45862133
   0.86666672  0.93333330  0.79195462
   0.13333334  0.06666672  0.29195467
   0.13333331  0.06666667  0.62528797
   0.13333333  0.06666668  0.95862131
   0.13333328  0.26666668  0.29195462
   0.13333331  0.26666675  0.62528794
   0.13333331  0.26666671  0.95862134
   0.13333335  0.46666674  0.29195462
   0.13333331  0.46666674  0.62528802
   0.13333333  0.46666670  0.95862128
   0.13333332  0.66666668  0.29195467
   0.13333334  0.66666669  0.62528799
   0.13333334  0.66666676  0.95862134
   0.13333331  0.86666668  0.29195465
   0.13333333  0.86666666  0.62528796
   0.13333326  0.86666665  0.95862127
   0.33333331  0.06666671  0.29195459
   0.33333334  0.06666674  0.62528794
   0.33333333  0.06666666  0.95862130
   0.33333327  0.26666668  0.29195464
   0.33333337  0.26666673  0.62528799
   0.33333329  0.26666670  0.95862128
   0.33333340  0.46666674  0.29195467
   0.33333327  0.46666671  0.62528796
   0.33333334  0.46666671  0.95862134
   0.33333331  0.66666667  0.29195461
   0.33333337  0.66666672  0.62528799
   0.33333332  0.66666669  0.95862128
   0.33333339  0.86666674  0.29195466
   0.33333333  0.86666676  0.62528797
   0.33333332  0.86666671  0.95862131
   0.53333336  0.06666674  0.29195466
   0.53333333  0.06666672  0.62528797
   0.53333324  0.06666664  0.95862128
   0.53333329  0.26666669  0.29195463
   0.53333333  0.26666675  0.62528796
   0.53333338  0.26666676  0.95862129
   0.53333328  0.46666665  0.29195465
   0.53333329  0.46666674  0.62528795
   0.53333332  0.46666674  0.95862124
   0.53333335  0.66666673  0.29195459
   0.53333327  0.66666667  0.62528793
   0.53333330  0.66666670  0.95862128
   0.53333327  0.86666668  0.29195473
   0.53333332  0.86666665  0.62528795
   0.53333336  0.86666674  0.95862126
   0.73333331  0.06666669  0.29195462
   0.73333326  0.06666667  0.62528798
   0.73333331  0.06666668  0.95862135
   0.73333336  0.26666670  0.29195458
   0.73333331  0.26666673  0.62528799
   0.73333329  0.26666664  0.95862133
   0.73333326  0.46666667  0.29195462
   0.73333332  0.46666670  0.62528797
   0.73333338  0.46666673  0.95862129
   0.73333328  0.66666667  0.29195459
   0.73333335  0.66666668  0.62528798
   0.73333328  0.66666668  0.95862135
   0.73333331  0.86666676  0.29195466
   0.73333334  0.86666667  0.62528798
   0.73333335  0.86666670  0.95862128
   0.93333337  0.06666678  0.29195464
   0.93333333  0.06666670  0.62528803
   0.93333331  0.06666662  0.95862129
   0.93333337  0.26666670  0.29195472
   0.93333323  0.26666662  0.62528796
   0.93333330  0.26666661  0.95862129
   0.93333327  0.46666669  0.29195468
   0.93333329  0.46666667  0.62528798
   0.93333328  0.46666662  0.95862133
   0.93333325  0.66666663  0.29195467
   0.93333328  0.66666665  0.62528794
   0.93333332  0.66666670  0.95862129
   0.93333331  0.86666672  0.29195465
   0.93333332  0.86666667  0.62528794
   0.93333334  0.86666667  0.95862134
 
 position of ions in cartesian coordinates  (Angst):
   1.60965797  0.92933694  5.24030742
   1.60965874  0.92933754 10.48514568
   1.60965753  0.92933700 15.72998454
   3.21931585  3.71734968  5.24030838
   3.21931643  3.71735029 10.48514569
   3.21931586  3.71734938 15.72998504
   4.82897437  6.50536298  5.24030717
   4.82897457  6.50536274 10.48514596
   4.82897355  6.50536266 15.72998497
   6.43863210  9.29337730  5.24030804
   6.43863184  9.29337716 10.48514462
   6.43863217  9.29337688 15.72998351
   8.04829025 12.08139030  5.24030715
   8.04829019 12.08139002 10.48514581
   8.04829040 12.08138990 15.72998450
   3.21931801 -1.85867852  5.24030682
   3.21931778 -1.85867827 10.48514601
   3.21931682 -1.85867700 15.72998501
   4.82897520  0.92933602  5.24030726
   4.82897491  0.92933642 10.48514584
   4.82897531  0.92933662 15.72998456
   6.43863439  3.71734953  5.24030701
   6.43863380  3.71734831 10.48514544
   6.43863291  3.71734933 15.72998394
   8.04829224  6.50536272  5.24030708
   8.04829081  6.50536271 10.48514644
   8.04829158  6.50536220 15.72998531
   9.65794945  9.29337583  5.24030694
   9.65794957  9.29337616 10.48514586
   9.65794916  9.29337565 15.72998419
   4.82897687 -4.64669220  5.24030702
   4.82897718 -4.64669147 10.48514581
   4.82897596 -4.64669142 15.72998601
   6.43863548 -1.85867841  5.24030690
   6.43863477 -1.85867767 10.48514695
   6.43863508 -1.85867798 15.72998388
   8.04829302  0.92933473  5.24030689
   8.04829295  0.92933537 10.48514551
   8.04829268  0.92933496 15.72998326
   9.65795164  3.71734861  5.24030621
   9.65795041  3.71734872 10.48514542
   9.65795067  3.71734898 15.72998436
  11.26760932  6.50536166  5.24030687
  11.26760908  6.50536170 10.48514533
  11.26760925  6.50536148 15.72998381
   6.43863551 -7.43470525  5.24030668
   6.43863538 -7.43470560 10.48514599
   6.43863622 -7.43470579 15.72998440
   8.04829487 -4.64669254  5.24030765
   8.04829447 -4.64669238 10.48514582
   8.04829406 -4.64669269 15.72998498
   9.65795200 -1.85867840  5.24030703
   9.65795232 -1.85867821 10.48514491
   9.65795096 -1.85867873 15.72998359
  11.26761028  0.92933477  5.24030721
  11.26761044  0.92933417 10.48514511
  11.26761001  0.92933483 15.72998451
  12.87726870  3.71734807  5.24030603
  12.87726821  3.71734770 10.48514551
  12.87726846  3.71734809 15.72998404
   8.04829481-10.22271918  5.24030713
   8.04829476-10.22271954 10.48514594
   8.04829480-10.22271902 15.72998440
   9.65795329 -7.43470591  5.24030673
   9.65795332 -7.43470610 10.48514651
   9.65795272 -7.43470616 15.72998454
  11.26761202 -4.64669319  5.24030696
  11.26761121 -4.64669260 10.48514524
  11.26761118 -4.64669337 15.72998393
  12.87727015 -1.85867942  5.24030762
  12.87726959 -1.85868018 10.48514547
  12.87726941 -1.85868044 15.72998492
  14.48692814  0.92933366  5.24030781
  14.48692740  0.92933373 10.48514507
  14.48692737  0.92933407 15.72998375
   1.60966006 -0.92933759  2.61788825
   1.60965830 -0.92933757  7.86272587
   1.60965889 -0.92933713 13.10756425
   3.21931745  1.85867598  2.61788769
   3.21931740  1.85867586  7.86272644
   3.21931731  1.85867571 13.10756547
   4.82897585  4.64668971  2.61788733
   4.82897508  4.64668995  7.86272704
   4.82897562  4.64668891 13.10756538
   6.43863409  7.43470246  2.61788809
   6.43863229  7.43470315  7.86272676
   6.43863318  7.43470292 13.10756502
   8.04829201 10.22271624  2.61788843
   8.04829217 10.22271613  7.86272691
   8.04829103 10.22271610 13.10756505
   3.21931874 -3.71735074  2.61788773
   3.21931721 -3.71735058  7.86272696
   3.21931831 -3.71735165 13.10756425
   4.82897653 -0.92933656  2.61788803
   4.82897681 -0.92933665  7.86272566
   4.82897612 -0.92933753 13.10756408
   6.43863436  1.85867551  2.61788863
   6.43863526  1.85867528  7.86272631
   6.43863403  1.85867529 13.10756496
   8.04829260  4.64668842  2.61788751
   8.04829234  4.64668838  7.86272683
   8.04829202  4.64668887 13.10756541
   9.65795118  7.43470155  2.61788844
   9.65795055  7.43470265  7.86272640
   9.65795082  7.43470233 13.10756421
   4.82897758 -6.50536592  2.61788808
   4.82897823 -6.50536487  7.86272605
   4.82897764 -6.50536585 13.10756489
   6.43863573 -3.71735247  2.61788826
   6.43863532 -3.71735179  7.86272662
   6.43863567 -3.71735209 13.10756444
   8.04829405 -0.92933765  2.61788798
   8.04829349 -0.92933856  7.86272602
   8.04829340 -0.92933802 13.10756498
   9.65795200  1.85867503  2.61788779
   9.65795182  1.85867405  7.86272594
   9.65795269  1.85867399 13.10756520
  11.26761042  4.64668753  2.61788720
  11.26761025  4.64668817  7.86272646
  11.26760993  4.64668781 13.10756518
   6.43863744 -9.29337888  2.61788796
   6.43863699 -9.29337935  7.86272633
   6.43863697 -9.29337880 13.10756538
   8.04829483 -6.50536554  2.61788771
   8.04829482 -6.50536625  7.86272561
   8.04829585 -6.50536578 13.10756432
   9.65795296 -3.71735343  2.61788710
   9.65795335 -3.71735201  7.86272586
   9.65795266 -3.71735281 13.10756510
  11.26761084 -0.92933852  2.61788740
  11.26761154 -0.92933960  7.86272663
  11.26761098 -0.92933958 13.10756420
  12.87726934  1.85867477  2.61788728
  12.87726904  1.85867367  7.86272590
  12.87726831  1.85867447 13.10756488
   8.04829678-12.08139332  2.61788721
   8.04829598-12.08139359  7.86272642
   8.04829639-12.08139296 13.10756426
   9.65795515 -9.29338026  2.61788731
   9.65795462 -9.29338032  7.86272610
   9.65795359 -9.29337965 13.10756404
  11.26761257 -6.50536620  2.61788694
  11.26761203 -6.50536628  7.86272621
  11.26761194 -6.50536594 13.10756367
  12.87726984 -3.71735243  2.61788791
  12.87727083 -3.71735267  7.86272619
  12.87727014 -3.71735349 13.10756480
  14.48692821 -0.92933958  2.61788763
  14.48692866 -0.92933969  7.86272612
  14.48692797 -0.92933961 13.10756495
   1.60965881  0.92933770  1.97134497
   1.60965762  0.92933774  7.21618497
   1.60965812  0.92933782 12.46102249
   3.21931654  3.71735044  1.97134521
   3.21931694  3.71735036  7.21618382
   3.21931539  3.71735021 12.46102225
   4.82897410  6.50536418  1.97134595
   4.82897343  6.50536368  7.21618339
   4.82897498  6.50536383 12.46102285
   6.43863318  9.29337667  1.97134611
   6.43863205  9.29337676  7.21618418
   6.43863228  9.29337753 12.46102258
   8.04829126 12.08139057  1.97134573
   8.04829053 12.08138958  7.21618404
   8.04829053 12.08139040 12.46102241
   3.21931791 -1.85867651  1.97134497
   3.21931736 -1.85867665  7.21618238
   3.21931658 -1.85867650 12.46102211
   4.82897634  0.92933656  1.97134536
   4.82897525  0.92933584  7.21618416
   4.82897506  0.92933600 12.46102229
   6.43863384  3.71735028  1.97134548
   6.43863365  3.71734963  7.21618461
   6.43863366  3.71734920 12.46102275
   8.04829250  6.50536335  1.97134654
   8.04829148  6.50536328  7.21618388
   8.04829228  6.50536268 12.46102266
   9.65795016  9.29337587  1.97134563
   9.65795017  9.29337696  7.21618448
   9.65794961  9.29337646 12.46102173
   4.82897673 -4.64669120  1.97134574
   4.82897672 -4.64669119  7.21618384
   4.82897600 -4.64669032 12.46102251
   6.43863490 -1.85867880  1.97134547
   6.43863527 -1.85867775  7.21618399
   6.43863444 -1.85867799 12.46102133
   8.04829319  0.92933570  1.97134652
   8.04829329  0.92933527  7.21618221
   8.04829308  0.92933497 12.46102207
   9.65795200  3.71734970  1.97134545
   9.65795172  3.71734877  7.21618354
   9.65795038  3.71734831 12.46102231
  11.26760958  6.50536129  1.97134477
  11.26760890  6.50536219  7.21618388
  11.26760912  6.50536265 12.46102178
   6.43863628 -7.43470541  1.97134625
   6.43863577 -7.43470501  7.21618382
   6.43863624 -7.43470484 12.46102282
   8.04829487 -4.64669211  1.97134437
   8.04829450 -4.64669082  7.21618369
   8.04829378 -4.64669236 12.46102143
   9.65795171 -1.85867801  1.97134508
   9.65795298 -1.85867871  7.21618294
   9.65795215 -1.85867870 12.46102195
  11.26761136  0.92933479  1.97134442
  11.26760997  0.92933457  7.21618418
  11.26761030  0.92933502 12.46102163
  12.87726861  3.71734780  1.97134568
  12.87726951  3.71734782  7.21618434
  12.87726838  3.71734859 12.46102210
   8.04829545-10.22271910  1.97134540
   8.04829554-10.22271931  7.21618371
   8.04829443-10.22271950 12.46102212
   9.65795324 -7.43470683  1.97134608
   9.65795269 -7.43470504  7.21618424
   9.65795447 -7.43470579 12.46102271
  11.26761194 -4.64669259  1.97134502
  11.26761171 -4.64669301  7.21618309
  11.26761168 -4.64669284 12.46102231
  12.87727000 -1.85867963  1.97134491
  12.87726974 -1.85867903  7.21618287
  12.87726893 -1.85867878 12.46102336
  14.48692909  0.92933301  1.97134601
  14.48692744  0.92933387  7.21618402
  14.48692809  0.92933369 12.46102183
   1.60965931 -0.92933757  4.59376529
   1.60965844 -0.92933773  9.83860322
   1.60965852 -0.92933797 15.08344184
   3.21931663  1.85867601  4.59376445
   3.21931720  1.85867653  9.83860270
   3.21931669  1.85867616 15.08344225
   4.82897576  4.64668915  4.59376428
   4.82897523  4.64668974  9.83860385
   4.82897493  4.64668891 15.08344135
   6.43863315  7.43470227  4.59376505
   6.43863328  7.43470204  9.83860341
   6.43863361  7.43470306 15.08344216
   8.04829123 10.22271570  4.59376467
   8.04829105 10.22271517  9.83860281
   8.04829023 10.22271596 15.08344106
   3.21931825 -3.71735133  4.59376391
   3.21931848 -3.71735130  9.83860271
   3.21931763 -3.71735225 15.08344165
   4.82897575 -0.92933784  4.59376469
   4.82897683 -0.92933842  9.83860346
   4.82897571 -0.92933782 15.08344124
   6.43863544  1.85867455  4.59376513
   6.43863398  1.85867595  9.83860291
   6.43863443  1.85867495 15.08344214
   8.04829230  4.64668816  4.59376402
   8.04829301  4.64668792  9.83860331
   8.04829217  4.64668840 15.08344118
   9.65795170  7.43470136  4.59376489
   9.65795110  7.43470246  9.83860299
   9.65795049  7.43470193 15.08344155
   4.82897819 -6.50536558  4.59376492
   4.82897763 -6.50536551  9.83860309
   4.82897607 -6.50536531 15.08344118
   6.43863535 -3.71735209  4.59376445
   6.43863598 -3.71735181  9.83860282
   6.43863627 -3.71735220 15.08344129
   8.04829309 -0.92933900  4.59376465
   8.04829366 -0.92933794  9.83860275
   8.04829372 -0.92933832 15.08344053
   9.65795243  1.85867437  4.59376374
   9.65795112  1.85867463  9.83860234
   9.65795140  1.85867476 15.08344114
  11.26760951  4.64668807  4.59376589
  11.26760944  4.64668706  9.83860256
  11.26761036  4.64668768 15.08344081
   6.43863662 -9.29337961  4.59376418
   6.43863593 -9.29337923  9.83860321
   6.43863626 -9.29337977 15.08344229
   8.04829531 -6.50536674  4.59376359
   8.04829498 -6.50536564  9.83860332
   8.04829389 -6.50536674 15.08344189
   9.65795244 -3.71735254  4.59376420
   9.65795293 -3.71735303  9.83860292
   9.65795356 -3.71735334 15.08344129
  11.26761074 -0.92933947  4.59376367
  11.26761118 -0.92934032  9.83860305
  11.26761041 -0.92933918 15.08344221
  12.87726977  1.85867463  4.59376478
  12.87726916  1.85867301  9.83860303
  12.87726932  1.85867334 15.08344093
   8.04829725-12.08139321  4.59376450
   8.04829610-12.08139382  9.83860387
   8.04829508-12.08139459 15.08344122
   9.65795470 -9.29338102  4.59376571
   9.65795274 -9.29338006  9.83860280
   9.65795305 -9.29338114 15.08344114
  11.26761193 -6.50536635  4.59376505
  11.26761176 -6.50536691  9.83860304
  11.26761108 -6.50536750 15.08344183
  12.87726947 -3.71735365  4.59376480
  12.87726965 -3.71735386  9.83860232
  12.87727019 -3.71735349 15.08344109
  14.48692875 -0.92933977  4.59376454
  14.48692825 -0.92934072  9.83860239
  14.48692820 -0.92934098 15.08344189
 


--------------------------------------------------------------------------------------------------------


 use parallel FFT for orbitals z direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   32081

 maximum and minimum number of plane-waves per node :      1340     1334

 maximum number of plane-waves:     32081
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   25
   IXMIN=  -26   IYMIN=  -26   IZMIN=    0


 real space projection operators:
  total allocation   :     135681.80 KBytes
  max/ min on nodes  :       7003.92       4275.42


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    52331. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :       7601. kBytes
   one-center:         52. kBytes
   wavefun   :       2842. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 51
  (NGX  =216   NGY  =216   NGZ  =216)
  gives a total of 143259 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1200.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          644
 Maximum index for augmentation-charges          949 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0096: real time      0.0096


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0797
    SETDIJ:  cpu time      0.0146: real time      0.0150
     EDDAV:  cpu time      2.0159: real time      2.0342
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1109: real time      2.1303

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) : 0.8551431E+04  (-0.5431991E+05)
 number of electron    1200.0000000 magnetization 
 augmentation part     1200.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.05365998
  eigenvalues    EBANDS =      4551.41069819
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8551.43132883 eV

  energy without entropy =     8551.48498881  energy(sigma->0) =     8551.45815882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      2.5225: real time      2.5455
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5229: real time      2.5459

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) :-0.9667366E+04  (-0.9231077E+04)
 number of electron    1200.0000000 magnetization 
 augmentation part     1200.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5116.00875358
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.93446296 eV

  energy without entropy =    -1115.93446296  energy(sigma->0) =    -1115.93446296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      2.2181: real time      2.2427
       DOS:  cpu time      0.0099: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time      2.2281: real time      2.2527

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.9795648E+03  (-0.9680425E+03)
 number of electron    1200.0000000 magnetization 
 augmentation part     1200.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6095.57353624
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.49924563 eV

  energy without entropy =    -2095.49924563  energy(sigma->0) =    -2095.49924563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      2.2741: real time      2.2948
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.2744: real time      2.2952

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3123937E+02  (-0.3104305E+02)
 number of electron    1200.0000000 magnetization 
 augmentation part     1200.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6126.81291102
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2126.73862040 eV

  energy without entropy =    -2126.73862040  energy(sigma->0) =    -2126.73862040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time      2.2542: real time      2.2752
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0625: real time      0.0630
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3191: real time      2.3406

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.7443282E+00  (-0.7420683E+00)
 number of electron    1199.9999599 magnetization 
 augmentation part       -0.1490561 magnetization 

 Broyden mixing:
  rms(total) = 0.11083E+02    rms(broyden)= 0.11081E+02
  rms(prec ) = 0.12558E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6127.55723920
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2127.48294859 eV

  energy without entropy =    -2127.48294859  energy(sigma->0) =    -2127.48294859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0652
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2613: real time      0.2638
  RMM-DIIS:  cpu time      1.1038: real time      1.1132
    ORTHCH:  cpu time      0.0659: real time      0.0663
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0591: real time      0.0598
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5709: real time      1.5846

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3149139E+03  (-0.1299043E+03)
 number of electron    1199.9999708 magnetization 
 augmentation part      -22.7323844 magnetization 

 Broyden mixing:
  rms(total) = 0.44800E+01    rms(broyden)= 0.44790E+01
  rms(prec ) = 0.46445E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1241
  1.1241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11646.85482618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       258.82364516
  PAW double counting   =     67556.33212469   -64234.48077681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3718.27805166
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1812.56902107 eV

  energy without entropy =    -1812.56902107  energy(sigma->0) =    -1812.56902107


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2565: real time      0.2585
  RMM-DIIS:  cpu time      1.1674: real time      1.1777
    ORTHCH:  cpu time      0.0650: real time      0.0656
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6264: real time      1.6403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1375510E+02  (-0.2528775E+02)
 number of electron    1199.9999728 magnetization 
 augmentation part      -30.8697975 magnetization 

 Broyden mixing:
  rms(total) = 0.25696E+01    rms(broyden)= 0.25685E+01
  rms(prec ) = 0.26529E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5409
  1.5409  1.5409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11983.06833769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       294.65835274
  PAW double counting   =     93953.96966336   -90656.76994755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3407.00271334
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1826.32411874 eV

  energy without entropy =    -1826.32411874  energy(sigma->0) =    -1826.32411874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2850: real time      0.2874
  RMM-DIIS:  cpu time      1.1140: real time      1.1235
    ORTHCH:  cpu time      0.0653: real time      0.0660
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6019: real time      1.6155

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3730680E+01  (-0.1892684E+01)
 number of electron    1199.9999724 magnetization 
 augmentation part      -30.3330273 magnetization 

 Broyden mixing:
  rms(total) = 0.57898E+00    rms(broyden)= 0.57895E+00
  rms(prec ) = 0.61331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5146
  2.3959  1.0342  1.1138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11729.00535847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.03017963
  PAW double counting   =    118567.34657270  -115289.35946421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.49423172
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.59343832 eV

  energy without entropy =    -1822.59343832  energy(sigma->0) =    -1822.59343832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0639
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2576: real time      0.2599
  RMM-DIIS:  cpu time      1.1716: real time      1.1819
    ORTHCH:  cpu time      0.0648: real time      0.0651
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0593: real time      0.0597
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6456

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.3218390E+00  (-0.4544581E+00)
 number of electron    1199.9999724 magnetization 
 augmentation part      -30.9186294 magnetization 

 Broyden mixing:
  rms(total) = 0.24569E+00    rms(broyden)= 0.24567E+00
  rms(prec ) = 0.26463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5881
  1.1707  1.1707  2.0055  2.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11764.60156478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.50225469
  PAW double counting   =    128028.56030691  -124757.70730812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3587.55782980
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.91527737 eV

  energy without entropy =    -1822.91527737  energy(sigma->0) =    -1822.91527737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0620
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2636: real time      0.2658
  RMM-DIIS:  cpu time      1.1367: real time      1.1502
    ORTHCH:  cpu time      0.0656: real time      0.0659
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6190

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2053337E+00  (-0.3435811E+00)
 number of electron    1199.9999729 magnetization 
 augmentation part      -31.9213134 magnetization 

 Broyden mixing:
  rms(total) = 0.25718E+00    rms(broyden)= 0.25713E+00
  rms(prec ) = 0.28301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6232
  2.6052  1.8721  0.9312  1.3537  1.3537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11851.25518322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       292.88142524
  PAW double counting   =    126134.77935441  -122862.70888041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3508.70619082
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.12061105 eV

  energy without entropy =    -1823.12061105  energy(sigma->0) =    -1823.12061105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0630
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2563: real time      0.2582
  RMM-DIIS:  cpu time      1.1879: real time      1.1984
    ORTHCH:  cpu time      0.0622: real time      0.0625
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0604: real time      0.0611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6437: real time      1.6581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1135426E+00  (-0.1349806E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.5187349 magnetization 

 Broyden mixing:
  rms(total) = 0.99289E-01    rms(broyden)= 0.99277E-01
  rms(prec ) = 0.10958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  2.6215  2.4192  1.2788  1.2788  0.8262  1.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11770.92978013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.88994970
  PAW double counting   =    127940.04888698  -124668.78445816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3582.12053055
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.00706844 eV

  energy without entropy =    -1823.00706844  energy(sigma->0) =    -1823.00706844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0999
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2539: real time      0.2562
  RMM-DIIS:  cpu time      1.1360: real time      1.1457
    ORTHCH:  cpu time      0.0609: real time      0.0616
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6385

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) : 0.1568207E-01  (-0.1032646E-01)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.5083183 magnetization 

 Broyden mixing:
  rms(total) = 0.59933E-01    rms(broyden)= 0.59928E-01
  rms(prec ) = 0.67358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  2.8626  2.1638  2.1638  1.1079  1.1079  0.9318  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11787.06234330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03054406
  PAW double counting   =    127629.46215181  -124357.96438973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3567.34621295
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.99138637 eV

  energy without entropy =    -1822.99138637  energy(sigma->0) =    -1822.99138637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2916: real time      0.2936
  RMM-DIIS:  cpu time      1.1564: real time      1.1661
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6467: real time      1.6597

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) : 0.8287244E-02  (-0.7042729E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6491200 magnetization 

 Broyden mixing:
  rms(total) = 0.83773E-02    rms(broyden)= 0.83603E-02
  rms(prec ) = 0.91206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5434
  2.9307  2.2367  2.2367  1.0739  1.0739  1.0933  0.9416  0.7602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11804.44966054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38669178
  PAW double counting   =    127654.18852756  -124382.78756468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.20995699
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98309913 eV

  energy without entropy =    -1822.98309913  energy(sigma->0) =    -1822.98309913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0949
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2504: real time      0.2523
  RMM-DIIS:  cpu time      1.1890: real time      1.2001
    ORTHCH:  cpu time      0.0615: real time      0.0618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0575: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6671: real time      1.6820

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.1147100E-02  (-0.1364649E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6788412 magnetization 

 Broyden mixing:
  rms(total) = 0.61882E-02    rms(broyden)= 0.61766E-02
  rms(prec ) = 0.70570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5349
  3.0622  2.4655  2.4655  1.0471  1.0471  1.1534  0.9908  0.7913  0.7913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11802.77168065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22160810
  PAW double counting   =    127597.06055648  -124325.60667904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3552.77691485
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98424623 eV

  energy without entropy =    -1822.98424623  energy(sigma->0) =    -1822.98424623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0638
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2487: real time      0.2507
  RMM-DIIS:  cpu time      1.0824: real time      1.0918
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5319: real time      1.5447

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) : 0.4674890E-05  (-0.1667672E-03)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6755615 magnetization 

 Broyden mixing:
  rms(total) = 0.24208E-02    rms(broyden)= 0.24201E-02
  rms(prec ) = 0.26334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5473
  3.3740  2.5113  2.5113  1.1242  1.1242  1.1672  1.1672  0.8793  0.8793  0.7351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11801.28301686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.07966456
  PAW double counting   =    127580.56239967  -124309.09479250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.13736017
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98424155 eV

  energy without entropy =    -1822.98424155  energy(sigma->0) =    -1822.98424155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0624
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2475: real time      0.2495
  RMM-DIIS:  cpu time      0.9050: real time      0.9126
    ORTHCH:  cpu time      0.0604: real time      0.0610
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2881: real time      1.2990

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3053281E-04  (-0.4645307E-04)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6755615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.27309512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98153764
  PAW double counting   =    127561.85396057  -124290.36763056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.06790835
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98427209 eV

  energy without entropy =    -1822.98427209  energy(sigma->0) =    -1822.98427209


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.1232       2 -13.1232       3 -13.1232       4 -13.1232       5 -13.1232
       6 -13.1232       7 -13.1232       8 -13.1232       9 -13.1231      10 -13.1232
      11 -13.1233      12 -13.1232      13 -13.1233      14 -13.1232      15 -13.1232
      16 -13.1232      17 -13.1232      18 -13.1232      19 -13.1232      20 -13.1232
      21 -13.1232      22 -13.1232      23 -13.1232      24 -13.1232      25 -13.1232
      26 -13.1231      27 -13.1231      28 -13.1232      29 -13.1232      30 -13.1232
      31 -13.1231      32 -13.1232      33 -13.1231      34 -13.1232      35 -13.1232
      36 -13.1232      37 -13.1232      38 -13.1232      39 -13.1232      40 -13.1232
      41 -13.1232      42 -13.1232      43 -13.1232      44 -13.1232      45 -13.1232
      46 -13.1233      47 -13.1232      48 -13.1232      49 -13.1233      50 -13.1232
      51 -13.1232      52 -13.1232      53 -13.1232      54 -13.1232      55 -13.1232
      56 -13.1232      57 -13.1232      58 -13.1232      59 -13.1232      60 -13.1232
      61 -13.1232      62 -13.1232      63 -13.1232      64 -13.1232      65 -13.1232
      66 -13.1232      67 -13.1232      68 -13.1232      69 -13.1232      70 -13.1232
      71 -13.1232      72 -13.1232      73 -13.1232      74 -13.1232      75 -13.1232
      76 -13.1232      77 -13.1233      78 -13.1232      79 -13.1232      80 -13.1232
      81 -13.1232      82 -13.1232      83 -13.1231      84 -13.1232      85 -13.1232
      86 -13.1232      87 -13.1232      88 -13.1232      89 -13.1232      90 -13.1232
      91 -13.1232      92 -13.1232      93 -13.1232      94 -13.1232      95 -13.1232
      96 -13.1232      97 -13.1232      98 -13.1232      99 -13.1232     100 -13.1232
     101 -13.1232     102 -13.1232     103 -13.1231     104 -13.1231     105 -13.1232
     106 -13.1232     107 -13.1232     108 -13.1232     109 -13.1231     110 -13.1231
     111 -13.1232     112 -13.1231     113 -13.1232     114 -13.1232     115 -13.1232
     116 -13.1232     117 -13.1232     118 -13.1232     119 -13.1232     120 -13.1232
     121 -13.1233     122 -13.1233     123 -13.1233     124 -13.1232     125 -13.1232
     126 -13.1232     127 -13.1232     128 -13.1233     129 -13.1233     130 -13.1232
     131 -13.1232     132 -13.1232     133 -13.1232     134 -13.1232     135 -13.1232
     136 -13.1232     137 -13.1232     138 -13.1232     139 -13.1232     140 -13.1232
     141 -13.1232     142 -13.1232     143 -13.1232     144 -13.1232     145 -13.1233
     146 -13.1233     147 -13.1232     148 -13.1232     149 -13.1232     150 -13.1232
     151 -64.5033     152 -64.5033     153 -64.5033     154 -64.5035     155 -64.5033
     156 -64.5034     157 -64.5034     158 -64.5034     159 -64.5033     160 -64.5034
     161 -64.5034     162 -64.5034     163 -64.5034     164 -64.5034     165 -64.5034
     166 -64.5033     167 -64.5033     168 -64.5033     169 -64.5033     170 -64.5034
     171 -64.5033     172 -64.5034     173 -64.5034     174 -64.5033     175 -64.5033
     176 -64.5033     177 -64.5033     178 -64.5034     179 -64.5034     180 -64.5034
     181 -64.5033     182 -64.5032     183 -64.5033     184 -64.5033     185 -64.5034
     186 -64.5034     187 -64.5033     188 -64.5034     189 -64.5033     190 -64.5035
     191 -64.5034     192 -64.5033     193 -64.5033     194 -64.5033     195 -64.5033
     196 -64.5033     197 -64.5035     198 -64.5034     199 -64.5035     200 -64.5035
     201 -64.5033     202 -64.5033     203 -64.5034     204 -64.5034     205 -64.5034
     206 -64.5034     207 -64.5032     208 -64.5034     209 -64.5033     210 -64.5034
     211 -64.5034     212 -64.5034     213 -64.5034     214 -64.5033     215 -64.5033
     216 -64.5032     217 -64.5033     218 -64.5034     219 -64.5033     220 -64.5034
     221 -64.5033     222 -64.5033     223 -64.5033     224 -64.5033     225 -64.5033
     226 -64.5033     227 -64.5034     228 -64.5035     229 -64.5033     230 -64.5033
     231 -64.5034     232 -64.5032     233 -64.5033     234 -64.5033     235 -64.5035
     236 -64.5034     237 -64.5033     238 -64.5033     239 -64.5034     240 -64.5034
     241 -64.5034     242 -64.5034     243 -64.5033     244 -64.5033     245 -64.5033
     246 -64.5034     247 -64.5034     248 -64.5034     249 -64.5034     250 -64.5033
     251 -64.5033     252 -64.5032     253 -64.5033     254 -64.5034     255 -64.5033
     256 -64.5033     257 -64.5033     258 -64.5033     259 -64.5033     260 -64.5034
     261 -64.5033     262 -64.5032     263 -64.5033     264 -64.5033     265 -64.5034
     266 -64.5033     267 -64.5033     268 -64.5033     269 -64.5033     270 -64.5033
     271 -64.5034     272 -64.5034     273 -64.5034     274 -64.5034     275 -64.5034
     276 -64.5033     277 -64.5032     278 -64.5034     279 -64.5034     280 -64.5033
     281 -64.5033     282 -64.5033     283 -64.5033     284 -64.5034     285 -64.5034
     286 -64.5034     287 -64.5034     288 -64.5033     289 -64.5033     290 -64.5034
     291 -64.5034     292 -64.5032     293 -64.5033     294 -64.5033     295 -64.5032
     296 -64.5033     297 -64.5034     298 -64.5033     299 -64.5034     300 -64.5033
 
 
 
 E-fermi :   3.0538     XC(G=0): -10.7280     alpha+bet :-10.7496

 Fermi energy:         3.0537853845

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9262      2.00000
      2     -12.5161      2.00000
      3     -12.5161      2.00000
      4     -12.4132      2.00000
      5     -12.4132      2.00000
      6     -12.4132      2.00000
      7     -12.4131      2.00000
      8     -12.4131      2.00000
      9     -12.4131      2.00000
     10     -12.0276      2.00000
     11     -12.0276      2.00000
     12     -12.0276      2.00000
     13     -12.0276      2.00000
     14     -12.0276      2.00000
     15     -12.0275      2.00000
     16     -12.0275      2.00000
     17     -12.0275      2.00000
     18     -12.0275      2.00000
     19     -12.0275      2.00000
     20     -12.0275      2.00000
     21     -12.0275      2.00000
     22     -11.5075      2.00000
     23     -11.5075      2.00000
     24     -11.5075      2.00000
     25     -11.5075      2.00000
     26     -11.5075      2.00000
     27     -11.5075      2.00000
     28     -11.4555      2.00000
     29     -11.4555      2.00000
     30     -11.1918      2.00000
     31     -11.1918      2.00000
     32     -11.1918      2.00000
     33     -11.1918      2.00000
     34     -11.1918      2.00000
     35     -11.1918      2.00000
     36     -11.1918      2.00000
     37     -11.1918      2.00000
     38     -11.1918      2.00000
     39     -11.1918      2.00000
     40     -11.1918      2.00000
     41     -11.1918      2.00000
     42     -11.1707      2.00000
     43     -11.1707      2.00000
     44     -11.1707      2.00000
     45     -11.1707      2.00000
     46     -11.1707      2.00000
     47     -11.1707      2.00000
     48     -11.0501      2.00000
     49     -11.0501      2.00000
     50     -11.0501      2.00000
     51     -11.0501      2.00000
     52     -11.0501      2.00000
     53     -11.0501      2.00000
     54     -11.0501      2.00000
     55     -11.0501      2.00000
     56     -11.0501      2.00000
     57     -11.0501      2.00000
     58     -11.0501      2.00000
     59     -11.0501      2.00000
     60     -10.9017      2.00000
     61     -10.9017      2.00000
     62     -10.9017      2.00000
     63     -10.9017      2.00000
     64     -10.9017      2.00000
     65     -10.9017      2.00000
     66     -10.9017      2.00000
     67     -10.9017      2.00000
     68     -10.9017      2.00000
     69     -10.9017      2.00000
     70     -10.9017      2.00000
     71     -10.9017      2.00000
     72     -10.6889      2.00000
     73     -10.5294      2.00000
     74     -10.5294      2.00000
     75     -10.5294      2.00000
     76     -10.5294      2.00000
     77     -10.5294      2.00000
     78     -10.5294      2.00000
     79     -10.4425      2.00000
     80     -10.4425      2.00000
     81     -10.4425      2.00000
     82     -10.4425      2.00000
     83     -10.4425      2.00000
     84     -10.4424      2.00000
     85     -10.4424      2.00000
     86     -10.4424      2.00000
     87     -10.4424      2.00000
     88     -10.4424      2.00000
     89     -10.4424      2.00000
     90     -10.4424      2.00000
     91     -10.3828      2.00000
     92     -10.3828      2.00000
     93     -10.3828      2.00000
     94     -10.3828      2.00000
     95     -10.3827      2.00000
     96     -10.3827      2.00000
     97     -10.3827      2.00000
     98     -10.3827      2.00000
     99     -10.3827      2.00000
    100     -10.3827      2.00000
    101     -10.3827      2.00000
    102     -10.3827      2.00000
    103     -10.3726      2.00000
    104     -10.3726      2.00000
    105     -10.3726      2.00000
    106     -10.3726      2.00000
    107     -10.3725      2.00000
    108     -10.3725      2.00000
    109     -10.2988      2.00000
    110     -10.2987      2.00000
    111     -10.2987      2.00000
    112     -10.2987      2.00000
    113     -10.2987      2.00000
    114     -10.2987      2.00000
    115     -10.2987      2.00000
    116     -10.2987      2.00000
    117     -10.2987      2.00000
    118     -10.2987      2.00000
    119     -10.2987      2.00000
    120     -10.2987      2.00000
    121     -10.1111      2.00000
    122     -10.1111      2.00000
    123     -10.1111      2.00000
    124     -10.1111      2.00000
    125     -10.1111      2.00000
    126     -10.1111      2.00000
    127     -10.1111      2.00000
    128     -10.1111      2.00000
    129     -10.1111      2.00000
    130     -10.1111      2.00000
    131     -10.1111      2.00000
    132     -10.1111      2.00000
    133      -9.9948      2.00000
    134      -9.9947      2.00000
    135      -9.9947      2.00000
    136      -9.9947      2.00000
    137      -9.9947      2.00000
    138      -9.9947      2.00000
    139      -9.9820      2.00000
    140      -9.9820      2.00000
    141      -9.9820      2.00000
    142      -9.9820      2.00000
    143      -9.9820      2.00000
    144      -9.9820      2.00000
    145      -9.9610      2.00000
    146      -9.9610      2.00000
    147      -9.9610      2.00000
    148      -9.9610      2.00000
    149      -9.9610      2.00000
    150      -9.9610      2.00000
    151      -4.0553      2.00000
    152      -3.5352      2.00000
    153      -3.5352      2.00000
    154      -3.5351      2.00000
    155      -3.5351      2.00000
    156      -3.5351      2.00000
    157      -3.5351      2.00000
    158      -3.4939      2.00000
    159      -3.4939      2.00000
    160      -3.4939      2.00000
    161      -3.4939      2.00000
    162      -3.4939      2.00000
    163      -3.4939      2.00000
    164      -3.4939      2.00000
    165      -3.4939      2.00000
    166      -3.4939      2.00000
    167      -3.4939      2.00000
    168      -3.4939      2.00000
    169      -3.4939      2.00000
    170      -3.4632      2.00000
    171      -3.4632      2.00000
    172      -3.4632      2.00000
    173      -3.4632      2.00000
    174      -3.4632      2.00000
    175      -3.4632      2.00000
    176      -3.4632      2.00000
    177      -3.4632      2.00000
    178      -3.4632      2.00000
    179      -3.4632      2.00000
    180      -3.4632      2.00000
    181      -3.4632      2.00000
    182      -3.2786      2.00000
    183      -3.2785      2.00000
    184      -3.2785      2.00000
    185      -3.2785      2.00000
    186      -3.2785      2.00000
    187      -3.2785      2.00000
    188      -3.1282      2.00000
    189      -3.1282      2.00000
    190      -3.1282      2.00000
    191      -3.1282      2.00000
    192      -3.1282      2.00000
    193      -3.1282      2.00000
    194      -3.0780      2.00000
    195      -3.0780      2.00000
    196      -3.0780      2.00000
    197      -3.0780      2.00000
    198      -3.0780      2.00000
    199      -3.0780      2.00000
    200      -3.0780      2.00000
    201      -3.0780      2.00000
    202      -3.0780      2.00000
    203      -3.0780      2.00000
    204      -3.0780      2.00000
    205      -3.0780      2.00000
    206      -2.8645      2.00000
    207      -2.8645      2.00000
    208      -2.8645      2.00000
    209      -2.8645      2.00000
    210      -2.8645      2.00000
    211      -2.8645      2.00000
    212      -2.8493      2.00000
    213      -2.8493      2.00000
    214      -2.8493      2.00000
    215      -2.8493      2.00000
    216      -2.8493      2.00000
    217      -2.8493      2.00000
    218      -2.8493      2.00000
    219      -2.8493      2.00000
    220      -2.8493      2.00000
    221      -2.8493      2.00000
    222      -2.8493      2.00000
    223      -2.8493      2.00000
    224      -2.8261      2.00000
    225      -2.8261      2.00000
    226      -2.8261      2.00000
    227      -2.8261      2.00000
    228      -2.8261      2.00000
    229      -2.8261      2.00000
    230      -2.8261      2.00000
    231      -2.8261      2.00000
    232      -2.8261      2.00000
    233      -2.8261      2.00000
    234      -2.8261      2.00000
    235      -2.8261      2.00000
    236      -2.5453      2.00000
    237      -2.5453      2.00000
    238      -2.4068      2.00000
    239      -2.4068      2.00000
    240      -2.4068      2.00000
    241      -2.4068      2.00000
    242      -2.4068      2.00000
    243      -2.4068      2.00000
    244      -2.4068      2.00000
    245      -2.4068      2.00000
    246      -2.4068      2.00000
    247      -2.4068      2.00000
    248      -2.4068      2.00000
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    250      -2.3062      2.00000
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    252      -2.3062      2.00000
    253      -2.3062      2.00000
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    255      -2.3062      2.00000
    256      -2.1327      2.00000
    257      -2.1327      2.00000
    258      -2.1327      2.00000
    259      -2.1327      2.00000
    260      -2.1327      2.00000
    261      -2.1327      2.00000
    262      -2.1223      2.00000
    263      -2.1223      2.00000
    264      -2.1223      2.00000
    265      -2.1223      2.00000
    266      -2.1223      2.00000
    267      -2.1223      2.00000
    268      -2.1223      2.00000
    269      -2.1223      2.00000
    270      -2.1223      2.00000
    271      -2.1223      2.00000
    272      -2.1223      2.00000
    273      -2.1223      2.00000
    274      -1.5895      2.00000
    275      -1.5895      2.00000
    276      -1.5895      2.00000
    277      -1.5895      2.00000
    278      -1.5895      2.00000
    279      -1.5895      2.00000
    280      -1.5144      2.00000
    281      -1.5144      2.00000
    282      -1.5144      2.00000
    283      -1.5144      2.00000
    284      -1.5144      2.00000
    285      -1.5144      2.00000
    286      -1.4797      2.00000
    287      -1.4797      2.00000
    288      -1.4797      2.00000
    289      -1.4797      2.00000
    290      -1.4797      2.00000
    291      -1.4797      2.00000
    292      -1.4531      2.00000
    293      -1.4531      2.00000
    294      -1.4531      2.00000
    295      -1.4531      2.00000
    296      -1.4531      2.00000
    297      -1.4531      2.00000
    298      -1.1203      2.00000
    299      -1.1203      2.00000
    300      -1.1203      2.00000
    301      -1.1203      2.00000
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    303      -1.1203      2.00000
    304      -1.1203      2.00000
    305      -1.1203      2.00000
    306      -1.1203      2.00000
    307      -1.1203      2.00000
    308      -1.1203      2.00000
    309      -1.1203      2.00000
    310      -0.6497      2.00000
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    316      -0.5879      2.00000
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    537       1.6301      2.00000
    538       1.6301      2.00000
    539       1.6301      2.00000
    540       1.6301      2.00000
    541       1.6301      2.00000
    542       1.6301      2.00000
    543       1.6301      2.00000
    544       1.6301      2.00000
    545       1.6301      2.00000
    546       1.6869      2.00000
    547       1.6869      2.00000
    548       1.6869      2.00000
    549       1.6869      2.00000
    550       1.6869      2.00000
    551       1.6869      2.00000
    552       1.6869      2.00000
    553       1.6869      2.00000
    554       1.6869      2.00000
    555       1.6869      2.00000
    556       1.6869      2.00000
    557       1.6869      2.00000
    558       1.7612      2.00000
    559       1.7612      2.00000
    560       1.8906      2.00000
    561       1.8906      2.00000
    562       1.8906      2.00000
    563       1.8906      2.00000
    564       1.8906      2.00000
    565       1.8906      2.00000
    566       1.9981      2.00000
    567       1.9981      2.00000
    568       1.9981      2.00000
    569       1.9981      2.00000
    570       2.0637      2.00000
    571       2.0637      2.00000
    572       2.0637      2.00000
    573       2.0637      2.00000
    574       2.0637      2.00000
    575       2.0637      2.00000
    576       2.0637      2.00000
    577       2.0637      2.00000
    578       2.0637      2.00000
    579       2.0638      2.00000
    580       2.0638      2.00000
    581       2.0638      2.00000
    582       2.3156      2.00000
    583       2.3156      2.00000
    584       2.3156      2.00000
    585       2.3156      2.00000
    586       2.3156      2.00000
    587       2.3156      2.00000
    588       2.4261      2.00000
    589       2.4261      2.00000
    590       2.4261      2.00000
    591       2.4261      2.00000
    592       2.4261      2.00000
    593       2.4261      2.00000
    594       2.4940      2.00000
    595       2.4940      2.00000
    596       2.4940      2.00000
    597       2.4940      2.00000
    598       2.7213      2.00000
    599       2.7500      2.00000
    600       2.7500      2.00000
    601       4.5205      0.00000
    602       6.2259      0.00000
    603       6.2259      0.00000
    604       6.4322      0.00000
    605       6.4322      0.00000
    606       6.4322      0.00000
    607       6.4322      0.00000
    608       6.4323      0.00000
    609       6.4323      0.00000
    610       6.8950      0.00000
    611       6.9399      0.00000
    612       6.9400      0.00000
    613       6.9401      0.00000
    614       6.9401      0.00000
    615       6.9402      0.00000
    616       6.9401      0.00000
    617       6.9402      0.00000
    618       6.9402      0.00000
    619       6.9402      0.00000
    620       6.9402      0.00000
    621       6.9403      0.00000
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    623       7.0327      0.00000
    624       7.0329      0.00000
    625       7.1722      0.00000
    626       7.1724      0.00000
    627       7.1724      0.00000
    628       7.1724      0.00000
    629       7.1724      0.00000
    630       7.1724      0.00000
    631       7.1725      0.00000
    632       7.1726      0.00000
    633       7.1727      0.00000
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    636       7.1728      0.00000
    637       7.7514      0.00000
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    639       7.7519      0.00000
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    651       7.9264      0.00000
    652       7.9268      0.00000
    653       7.9287      0.00000
    654       7.9292      0.00000
    655       8.0227      0.00000
    656       8.0229      0.00000
    657       8.0230      0.00000
    658       8.0231      0.00000
    659       8.0232      0.00000
    660       8.0232      0.00000
    661       8.0233      0.00000
    662       8.0236      0.00000
    663       8.0237      0.00000
    664       8.0241      0.00000
    665       8.0243      0.00000
    666       8.0253      0.00000
    667       8.0714      0.00000
    668       8.0716      0.00000
    669       8.0717      0.00000
    670       8.0719      0.00000
    671       8.0721      0.00000
    672       8.0723      0.00000
    673       8.0728      0.00000
    674       8.0730      0.00000
    675       8.0737      0.00000
    676       8.0738      0.00000
    677       8.0757      0.00000
    678       8.0769      0.00000
    679       8.2446      0.00000
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    682       8.2451      0.00000
    683       8.2455      0.00000
    684       8.2458      0.00000
    685       8.2576      0.00000
    686       8.2592      0.00000
    687       8.2604      0.00000
    688       8.2619      0.00000
    689       8.2657      0.00000
    690       8.2753      0.00000
    691       8.2785      0.00000
    692       8.2793      0.00000
    693       8.2805      0.00000
    694       8.2842      0.00000
    695       8.2872      0.00000
    696       8.3001      0.00000
    697       8.4450      0.00000
    698       8.4466      0.00000
    699       8.4477      0.00000
    700       8.4477      0.00000
    701       8.4483      0.00000
    702       8.4489      0.00000
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    704       8.4492      0.00000
    705       8.4501      0.00000
    706       8.4503      0.00000
    707       8.4507      0.00000
    708       8.4510      0.00000
    709       8.4522      0.00000
    710       8.4556      0.00000
    711       8.4564      0.00000
    712       8.4577      0.00000
    713       8.4689      0.00000
    714       8.4831      0.00000
    715       8.9448      0.00000
    716       8.9476      0.00000
    717       8.9487      0.00000
    718       8.9498      0.00000
    719       8.9498      0.00000
    720       8.9513      0.00000
    721       8.9533      0.00000
    722       8.9570      0.00000
    723       8.9623      0.00000
    724       8.9650      0.00000
    725       8.9693      0.00000
    726       8.9775      0.00000
    727       9.0509      0.00000
    728       9.0553      0.00000
    729       9.0586      0.00000
    730       9.0938      0.00000
    731       9.0966      0.00000
    732       9.1139      0.00000
    733       9.2008      0.00000
    734       9.2060      0.00000
    735       9.2108      0.00000
    736       9.2163      0.00000
    737       9.2186      0.00000
    738       9.2317      0.00000
    739       9.2465      0.00000
    740       9.2592      0.00000
    741       9.2831      0.00000
    742       9.3110      0.00000
    743       9.3565      0.00000
    744       9.3718      0.00000
    745       9.3936      0.00000
    746       9.4439      0.00000
    747       9.4742      0.00000
    748       9.5139      0.00000
    749       9.5329      0.00000
    750       9.5686      0.00000
    751       9.6416      0.00000
    752       9.7558      0.00000
    753       9.8002      0.00000
    754       9.9695      0.00000
    755      10.0844      0.00000
    756      10.2032      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  5.504   6.573  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  6.573   7.840  -0.000   0.000  -0.000  -0.000   0.001  -0.000
 -0.000  -0.000   1.275  -0.000   0.000   2.131  -0.000   0.000
  0.000   0.000  -0.000   1.274   0.000  -0.000   2.130   0.000
 -0.000  -0.000   0.000   0.000   1.275   0.000   0.000   2.131
 -0.000  -0.000   2.131  -0.000   0.000   3.578  -0.000   0.000
  0.000   0.001  -0.000   2.130   0.000  -0.000   3.576   0.000
 -0.000  -0.000   0.000   0.000   2.131   0.000   0.000   3.578
  0.000   0.000  -0.000   0.000   0.004  -0.000   0.000   0.007
 -0.000  -0.000  -0.002  -0.000   0.000  -0.004  -0.000   0.000
 -0.001  -0.001   0.000   0.005   0.000   0.000   0.008   0.000
  0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.004
  0.000   0.000   0.004   0.000  -0.000   0.007   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  7.285  -3.728  -0.000  -0.004  -0.000   0.000   0.002   0.000  -0.000   0.000  -0.013   0.000  -0.000
 -3.728   2.074   0.000   0.006   0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.004  -0.000   0.000
 -0.000   0.000   3.734  -0.000   0.000  -1.022  -0.000  -0.000  -0.000  -0.291  -0.000   0.000   0.423
 -0.004   0.006  -0.000   3.650   0.000   0.000  -0.998   0.000   0.000  -0.000   0.504  -0.000   0.000
 -0.000   0.000   0.000   0.000   3.734  -0.000  -0.000  -1.022   0.423  -0.000  -0.000  -0.291  -0.000
  0.000  -0.000  -1.022   0.000  -0.000   0.295  -0.000   0.000  -0.000   0.077   0.000   0.000  -0.112
  0.002  -0.002  -0.000  -0.998  -0.000  -0.000   0.288  -0.000  -0.000   0.000  -0.133   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -1.022   0.000  -0.000   0.295  -0.112   0.000   0.000   0.077  -0.000
 -0.000   0.000  -0.000   0.000   0.423  -0.000  -0.000  -0.112   0.116   0.000  -0.000  -0.043   0.000
  0.000  -0.000  -0.291  -0.000  -0.000   0.077   0.000   0.000   0.000   0.081  -0.000  -0.000  -0.043
 -0.013   0.004  -0.000   0.504  -0.000   0.000  -0.133   0.000  -0.000  -0.000   0.146  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.291   0.000   0.000   0.077  -0.043  -0.000  -0.000   0.081   0.000
 -0.000   0.000   0.423   0.000  -0.000  -0.112  -0.000  -0.000   0.000  -0.043   0.000   0.000   0.116


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0584
    FORLOC:  cpu time      0.0419: real time      0.0420
    FORNL :  cpu time      0.6302: real time      0.6350
    FORCOR:  cpu time      0.1106: real time      0.1111
    FORHAR:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.805E-05 0.737E-04 -.940E+00   0.528E-05 -.964E-04 0.918E+00   -.455E-02 -.264E-02 0.215E-01   0.854E-04 0.597E-04 0.550E-04
   0.891E-05 0.126E-03 -.939E+00   0.239E-04 -.113E-03 0.918E+00   -.457E-02 -.265E-02 0.215E-01   0.296E-04 0.567E-04 0.492E-04
   0.119E-03 0.591E-04 -.939E+00   -.265E-04 -.795E-04 0.918E+00   -.456E-02 -.264E-02 0.214E-01   -.324E-04 0.984E-04 0.171E-04
   -.707E-04 0.741E-05 -.940E+00   0.118E-03 0.718E-05 0.918E+00   0.461E-03 -.102E-02 0.249E-01   0.179E-04 -.318E-05 0.931E-04
   0.131E-03 -.725E-04 -.939E+00   -.729E-04 0.519E-04 0.918E+00   0.421E-03 -.996E-03 0.249E-01   0.186E-04 0.251E-04 -.170E-04
   0.354E-04 -.138E-03 -.939E+00   -.252E-04 0.993E-04 0.918E+00   0.437E-03 -.999E-03 0.249E-01   0.577E-04 0.768E-05 -.505E-04
   -.959E-05 0.189E-03 -.939E+00   -.346E-04 -.347E-04 0.918E+00   -.723E-03 0.419E-03 0.238E-01   -.443E-04 -.112E-03 0.244E-04
   -.469E-04 0.336E-04 -.939E+00   -.658E-04 0.585E-04 0.918E+00   -.736E-03 0.445E-03 0.239E-01   0.853E-04 -.368E-04 0.757E-05
   -.169E-03 0.818E-04 -.939E+00   0.415E-04 0.399E-04 0.918E+00   -.705E-03 0.425E-03 0.238E-01   0.896E-04 -.644E-04 -.320E-04
   -.338E-04 0.164E-03 -.940E+00   0.782E-05 -.354E-04 0.918E+00   0.112E-02 0.747E-04 0.249E-01   0.289E-04 -.111E-03 0.392E-04
   0.650E-04 0.177E-03 -.940E+00   -.350E-04 -.542E-04 0.918E+00   0.109E-02 0.986E-04 0.249E-01   0.291E-04 -.152E-03 0.367E-04
   0.487E-06 0.152E-03 -.940E+00   -.528E-04 -.273E-04 0.918E+00   0.111E-02 0.120E-03 0.249E-01   0.640E-04 -.157E-03 0.437E-04
   -.178E-04 -.806E-04 -.940E+00   0.953E-05 -.250E-04 0.918E+00   0.211E-05 0.525E-02 0.215E-01   0.412E-04 0.815E-04 0.863E-04
   0.178E-04 -.709E-04 -.940E+00   -.409E-05 -.380E-04 0.918E+00   -.713E-05 0.525E-02 0.215E-01   0.200E-05 0.497E-04 0.542E-04
   -.627E-04 -.527E-04 -.940E+00   0.249E-04 -.372E-04 0.918E+00   0.206E-04 0.527E-02 0.215E-01   -.344E-04 0.348E-04 0.678E-05
   -.677E-04 -.257E-05 -.939E+00   -.364E-04 -.225E-04 0.918E+00   -.230E-02 0.132E-02 0.241E-01   0.133E-03 0.317E-04 -.999E-05
   -.124E-04 -.101E-03 -.939E+00   -.481E-04 0.599E-04 0.918E+00   -.228E-02 0.132E-02 0.241E-01   0.456E-04 0.465E-04 0.580E-04
   -.125E-03 0.215E-03 -.939E+00   0.377E-04 -.111E-03 0.918E+00   -.226E-02 0.130E-02 0.241E-01   0.113E-03 -.146E-03 0.119E-03
   0.692E-04 0.338E-04 -.940E+00   -.204E-04 0.660E-04 0.918E+00   -.640E-03 0.914E-03 0.249E-01   -.728E-04 -.781E-04 -.385E-04
   0.157E-03 0.155E-03 -.940E+00   -.179E-04 -.589E-04 0.918E+00   -.647E-03 0.890E-03 0.249E-01   -.138E-03 -.342E-04 0.295E-04
   0.312E-04 0.151E-03 -.940E+00   -.123E-04 -.875E-04 0.918E+00   -.672E-03 0.892E-03 0.249E-01   -.177E-04 -.398E-05 0.110E-03
   -.138E-04 -.128E-03 -.940E+00   -.755E-04 -.457E-04 0.918E+00   0.441E-03 0.252E-03 0.214E-01   -.818E-05 0.147E-03 -.480E-05
   -.484E-04 -.356E-03 -.940E+00   -.308E-04 0.885E-04 0.918E+00   0.447E-03 0.283E-03 0.214E-01   -.369E-04 0.236E-03 -.988E-05
   -.193E-03 -.184E-03 -.940E+00   0.233E-04 -.127E-04 0.918E+00   0.467E-03 0.254E-03 0.214E-01   0.823E-04 0.149E-03 -.385E-04
   -.159E-04 0.147E-03 -.940E+00   -.152E-04 -.174E-04 0.918E+00   -.267E-04 -.517E-03 0.214E-01   0.658E-04 -.367E-04 0.213E-04
   -.705E-04 0.142E-03 -.939E+00   0.726E-04 -.262E-04 0.918E+00   0.196E-04 -.517E-03 0.214E-01   -.789E-05 -.102E-04 0.210E-04
   -.217E-04 0.197E-03 -.940E+00   -.164E-04 -.182E-04 0.918E+00   -.212E-04 -.530E-03 0.214E-01   0.561E-04 -.200E-04 0.859E-04
   -.633E-04 0.174E-03 -.940E+00   0.508E-05 -.263E-04 0.918E+00   -.109E-02 0.114E-03 0.249E-01   0.513E-04 -.168E-03 0.601E-05
   0.416E-06 0.799E-04 -.940E+00   0.275E-04 0.198E-04 0.918E+00   -.110E-02 0.145E-03 0.249E-01   -.339E-04 -.146E-03 0.387E-04
   -.230E-04 0.686E-04 -.940E+00   -.586E-04 0.498E-04 0.918E+00   -.112E-02 0.144E-03 0.249E-01   0.110E-03 -.189E-03 -.325E-04
   0.140E-03 -.167E-03 -.940E+00   -.721E-04 0.389E-04 0.918E+00   -.195E-02 -.197E-02 0.236E-01   0.496E-04 0.697E-04 0.304E-04
   0.134E-03 -.484E-04 -.939E+00   -.163E-04 -.284E-04 0.918E+00   -.193E-02 -.196E-02 0.236E-01   -.134E-04 0.163E-04 -.919E-05
   0.224E-04 -.131E-03 -.939E+00   0.772E-04 0.541E-04 0.918E+00   -.190E-02 -.198E-02 0.235E-01   -.224E-05 0.732E-04 0.546E-04
   0.241E-03 0.305E-04 -.939E+00   -.133E-03 -.298E-04 0.918E+00   0.719E-03 0.266E-02 0.236E-01   0.365E-04 -.514E-04 -.127E-03
   0.205E-04 0.318E-04 -.939E+00   0.369E-04 -.366E-04 0.918E+00   0.788E-03 0.262E-02 0.235E-01   0.209E-04 -.147E-04 -.218E-04
   0.979E-04 0.257E-04 -.940E+00   -.744E-04 0.105E-05 0.918E+00   0.748E-03 0.268E-02 0.236E-01   0.896E-04 -.120E-03 0.126E-03
   -.837E-04 0.376E-04 -.939E+00   0.704E-04 0.271E-04 0.918E+00   0.260E-04 -.814E-03 0.238E-01   0.193E-04 -.184E-03 -.320E-04
   0.605E-04 -.109E-05 -.940E+00   -.700E-04 0.292E-04 0.918E+00   -.401E-04 -.815E-03 0.238E-01   0.831E-04 -.111E-03 0.126E-04
   -.627E-04 -.188E-05 -.940E+00   0.273E-05 -.664E-05 0.918E+00   0.396E-05 -.818E-03 0.239E-01   0.826E-04 -.796E-04 0.585E-04
   0.205E-03 -.124E-03 -.940E+00   -.118E-03 -.377E-04 0.918E+00   -.472E-03 0.242E-03 0.215E-01   0.926E-05 0.158E-03 -.581E-04
   -.309E-05 -.151E-03 -.940E+00   0.578E-04 -.190E-04 0.918E+00   -.436E-03 0.244E-03 0.214E-01   0.356E-04 0.136E-03 -.635E-05
   0.161E-03 -.143E-03 -.940E+00   -.124E-04 -.118E-04 0.918E+00   -.446E-03 0.266E-03 0.214E-01   -.714E-04 0.948E-04 0.104E-04
   0.165E-03 -.473E-04 -.939E+00   0.484E-04 0.480E-04 0.918E+00   0.726E-03 0.445E-03 0.238E-01   -.146E-03 0.355E-04 -.341E-04
   0.224E-03 0.113E-03 -.939E+00   -.548E-05 -.616E-04 0.918E+00   0.720E-03 0.422E-03 0.238E-01   -.146E-03 -.176E-04 0.531E-04
   0.343E-03 -.242E-04 -.939E+00   -.716E-04 0.109E-05 0.918E+00   0.693E-03 0.418E-03 0.239E-01   -.238E-03 0.113E-03 0.584E-04
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   0.750E-04 0.227E-03 0.612E+00   -.174E-04 -.564E-04 -.918E+00   0.794E-04 -.140E-04 0.305E+00   -.148E-03 -.202E-03 -.701E-05
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   0.477E-04 -.205E-03 0.612E+00   -.233E-04 0.424E-04 -.918E+00   -.927E-04 -.325E-03 0.304E+00   0.809E-04 0.225E-03 0.306E-04
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 -----------------------------------------------------------------------------------------------
   0.217E-03 -.200E-03 -.492E+02   0.331E-12 0.667E-12 -.657E-13   -.864E-03 -.257E-05 0.492E+02   -.966E-04 -.129E-03 -.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60966      0.92934      5.24031        -0.004465     -0.002599     -0.000256
      1.60966      0.92934     10.48515        -0.004503     -0.002583     -0.000283
      1.60966      0.92934     15.72998        -0.004496     -0.002565     -0.000293
      3.21932      3.71735      5.24031         0.000527     -0.001012      0.003105
      3.21932      3.71735     10.48515         0.000497     -0.000991      0.003105
      3.21932      3.71735     15.72999         0.000505     -0.001029      0.003068
      4.82897      6.50536      5.24031        -0.000812      0.000461      0.002122
      4.82897      6.50536     10.48515        -0.000763      0.000500      0.002118
      4.82897      6.50536     15.72998        -0.000743      0.000482      0.002091
      6.43863      9.29338      5.24031         0.001119      0.000092      0.003046
      6.43863      9.29338     10.48514         0.001145      0.000070      0.003086
      6.43863      9.29338     15.72998         0.001121      0.000088      0.003099
      8.04829     12.08139      5.24031         0.000035      0.005222     -0.000286
      8.04829     12.08139     10.48515         0.000009      0.005193     -0.000263
      8.04829     12.08139     15.72998        -0.000052      0.005215     -0.000294
      3.21932     -1.85868      5.24031        -0.002267      0.001329      0.002338
      3.21932     -1.85868     10.48515        -0.002295      0.001330      0.002346
      3.21932     -1.85868     15.72999        -0.002238      0.001259      0.002354
      4.82898      0.92934      5.24031        -0.000664      0.000936      0.003059
      4.82897      0.92934     10.48515        -0.000646      0.000952      0.003078
      4.82898      0.92934     15.72998        -0.000671      0.000951      0.003080
      6.43863      3.71735      5.24031         0.000344      0.000226     -0.000354
      6.43863      3.71735     10.48515         0.000331      0.000251     -0.000335
      6.43863      3.71735     15.72998         0.000380      0.000206     -0.000385
      8.04829      6.50536      5.24031         0.000008     -0.000425     -0.000369
      8.04829      6.50536     10.48515         0.000014     -0.000411     -0.000357
      8.04829      6.50536     15.72999        -0.000003     -0.000371     -0.000348
      9.65795      9.29338      5.24031        -0.001097      0.000094      0.003091
      9.65795      9.29338     10.48515        -0.001102      0.000099      0.003100
      9.65795      9.29338     15.72998        -0.001088      0.000073      0.003075
      4.82898     -4.64669      5.24031        -0.001833     -0.002025      0.001797
      4.82898     -4.64669     10.48515        -0.001824     -0.002024      0.001777
      4.82898     -4.64669     15.72999        -0.001806     -0.001985      0.001755
      6.43864     -1.85868      5.24031         0.000864      0.002610      0.001769
      6.43863     -1.85868     10.48515         0.000866      0.002604      0.001772
      6.43864     -1.85868     15.72998         0.000861      0.002585      0.001806
      8.04829      0.92933      5.24031         0.000032     -0.000933      0.002117
      8.04829      0.92934     10.48515         0.000033     -0.000898      0.002079
      8.04829      0.92933     15.72998         0.000027     -0.000906      0.002166
      9.65795      3.71735      5.24031        -0.000375      0.000239     -0.000346
      9.65795      3.71735     10.48515        -0.000345      0.000210     -0.000336
      9.65795      3.71735     15.72998        -0.000368      0.000206     -0.000384
     11.26761      6.50536      5.24031         0.000794      0.000481      0.002126
     11.26761      6.50536     10.48515         0.000793      0.000456      0.002139
     11.26761      6.50536     15.72998         0.000726      0.000507      0.002139
      6.43864     -7.43471      5.24031        -0.002703     -0.000533      0.001783
      6.43864     -7.43471     10.48515        -0.002701     -0.000531      0.001768
      6.43864     -7.43471     15.72998        -0.002717     -0.000507      0.001774
      8.04829     -4.64669      5.24031         0.000002      0.000044     -0.002328
      8.04829     -4.64669     10.48515        -0.000009      0.000017     -0.002257
      8.04829     -4.64669     15.72998        -0.000025      0.000026     -0.002350
      9.65795     -1.85868      5.24031        -0.000846      0.002627      0.001763
      9.65795     -1.85868     10.48514        -0.000856      0.002638      0.001792
      9.65795     -1.85868     15.72998        -0.000819      0.002659      0.001829
     11.26761      0.92933      5.24031         0.000679      0.000919      0.003093
     11.26761      0.92933     10.48515         0.000628      0.000932      0.003142
     11.26761      0.92933     15.72998         0.000635      0.000902      0.003052
     12.87727      3.71735      5.24031        -0.000515     -0.001041      0.003099
     12.87727      3.71735     10.48515        -0.000515     -0.001012      0.003088
     12.87727      3.71735     15.72998        -0.000510     -0.001055      0.003103
      8.04829    -10.22272      5.24031         0.000022     -0.002613      0.002351
      8.04829    -10.22272     10.48515         0.000015     -0.002652      0.002360
      8.04829    -10.22272     15.72998         0.000008     -0.002644      0.002360
      9.65795     -7.43471      5.24031         0.002744     -0.000559      0.001806
      9.65795     -7.43471     10.48515         0.002708     -0.000546      0.001771
      9.65795     -7.43471     15.72998         0.002712     -0.000539      0.001786
     11.26761     -4.64669      5.24031         0.001790     -0.002033      0.001774
     11.26761     -4.64669     10.48515         0.001853     -0.002060      0.001796
     11.26761     -4.64669     15.72998         0.001854     -0.002048      0.001781
     12.87727     -1.85868      5.24031         0.002233      0.001340      0.002344
     12.87727     -1.85868     10.48515         0.002252      0.001332      0.002391
     12.87727     -1.85868     15.72998         0.002243      0.001386      0.002311
     14.48693      0.92933      5.24031         0.004474     -0.002573     -0.000314
     14.48693      0.92933     10.48515         0.004521     -0.002596     -0.000259
     14.48693      0.92933     15.72998         0.004511     -0.002623     -0.000301
      1.60966     -0.92934      2.61789        -0.004477      0.002612     -0.000289
      1.60966     -0.92934      7.86273        -0.004478      0.002603     -0.000281
      1.60966     -0.92934     13.10756        -0.004515      0.002585     -0.000317
      3.21932      1.85868      2.61789        -0.002286     -0.001309      0.002371
      3.21932      1.85868      7.86273        -0.002273     -0.001267      0.002348
      3.21932      1.85868     13.10757        -0.002277     -0.001277      0.002359
      4.82898      4.64669      2.61789        -0.001850      0.002052      0.001827
      4.82898      4.64669      7.86273        -0.001850      0.001996      0.001795
      4.82898      4.64669     13.10757        -0.001836      0.002049      0.001777
      6.43863      7.43470      2.61789        -0.002679      0.000530      0.001756
      6.43863      7.43470      7.86273        -0.002661      0.000521      0.001802
      6.43863      7.43470     13.10757        -0.002677      0.000520      0.001794
      8.04829     10.22272      2.61789         0.000028      0.002593      0.002352
      8.04829     10.22272      7.86273        -0.000015      0.002607      0.002346
      8.04829     10.22272     13.10757         0.000007      0.002633      0.002323
      3.21932     -3.71735      2.61789         0.000478      0.001010      0.003109
      3.21932     -3.71735      7.86273         0.000573      0.001020      0.003061
      3.21932     -3.71735     13.10756         0.000479      0.001025      0.003134
      4.82898     -0.92934      2.61789        -0.000630     -0.001011      0.003106
      4.82898     -0.92934      7.86273        -0.000645     -0.001021      0.003111
      4.82898     -0.92934     13.10756        -0.000633     -0.000992      0.003091
      6.43863      1.85868      2.61789         0.000875     -0.002617      0.001768
      6.43864      1.85868      7.86273         0.000845     -0.002620      0.001785
      6.43863      1.85868     13.10756         0.000842     -0.002614      0.001795
      8.04829      4.64669      2.61789         0.000002      0.000052     -0.002275
      8.04829      4.64669      7.86273         0.000008      0.000006     -0.002282
      8.04829      4.64669     13.10757         0.000017      0.000029     -0.002298
      9.65795      7.43470      2.61789         0.002679      0.000534      0.001748
      9.65795      7.43470      7.86273         0.002672      0.000514      0.001790
      9.65795      7.43470     13.10756         0.002693      0.000543      0.001796
      4.82898     -6.50537      2.61789        -0.000817     -0.000454      0.002151
      4.82898     -6.50536      7.86273        -0.000824     -0.000408      0.002134
      4.82898     -6.50537     13.10756        -0.000829     -0.000438      0.002134
      6.43864     -3.71735      2.61789         0.000313     -0.000164     -0.000379
      6.43864     -3.71735      7.86273         0.000280     -0.000191     -0.000378
      6.43864     -3.71735     13.10756         0.000362     -0.000185     -0.000357
      8.04829     -0.92934      2.61789        -0.000006      0.000850      0.002139
      8.04829     -0.92934      7.86273         0.000023      0.000873      0.002132
      8.04829     -0.92934     13.10756        -0.000028      0.000872      0.002139
      9.65795      1.85868      2.61789        -0.000853     -0.002675      0.001767
      9.65795      1.85867      7.86273        -0.000855     -0.002613      0.001803
      9.65795      1.85867     13.10757        -0.000828     -0.002624      0.001784
     11.26761      4.64669      2.61789         0.001836      0.002094      0.001816
     11.26761      4.64669      7.86273         0.001815      0.002031      0.001766
     11.26761      4.64669     13.10757         0.001767      0.002059      0.001746
      6.43864     -9.29338      2.61789         0.001103     -0.000122      0.003083
      6.43864     -9.29338      7.86273         0.001141     -0.000127      0.003070
      6.43864     -9.29338     13.10757         0.001169     -0.000104      0.003062
      8.04829     -6.50537      2.61789         0.000013      0.000382     -0.000365
      8.04829     -6.50537      7.86273         0.000009      0.000398     -0.000324
      8.04830     -6.50537     13.10756        -0.000000      0.000416     -0.000337
      9.65795     -3.71735      2.61789        -0.000310     -0.000156     -0.000316
      9.65795     -3.71735      7.86273        -0.000332     -0.000212     -0.000383
      9.65795     -3.71735     13.10757        -0.000339     -0.000237     -0.000393
     11.26761     -0.92934      2.61789         0.000614     -0.000973      0.003102
     11.26761     -0.92934      7.86273         0.000629     -0.000925      0.003074
     11.26761     -0.92934     13.10756         0.000698     -0.000926      0.003117
     12.87727      1.85867      2.61789         0.002276     -0.001366      0.002365
     12.87727      1.85867      7.86273         0.002276     -0.001342      0.002342
     12.87727      1.85867     13.10756         0.002273     -0.001385      0.002337
      8.04830    -12.08139      2.61789        -0.000017     -0.005219     -0.000282
      8.04830    -12.08139      7.86273        -0.000026     -0.005206     -0.000283
      8.04830    -12.08139     13.10756        -0.000014     -0.005216     -0.000280
      9.65796     -9.29338      2.61789        -0.001146     -0.000145      0.003108
      9.65795     -9.29338      7.86273        -0.001109     -0.000094      0.003069
      9.65795     -9.29338     13.10756        -0.001128     -0.000122      0.003095
     11.26761     -6.50537      2.61789         0.000786     -0.000439      0.002168
     11.26761     -6.50537      7.86273         0.000767     -0.000466      0.002138
     11.26761     -6.50537     13.10756         0.000793     -0.000479      0.002184
     12.87727     -3.71735      2.61789        -0.000499      0.000984      0.003094
     12.87727     -3.71735      7.86273        -0.000532      0.001025      0.003102
     12.87727     -3.71735     13.10756        -0.000503      0.001063      0.003058
     14.48693     -0.92934      2.61789         0.004472      0.002601     -0.000298
     14.48693     -0.92934      7.86273         0.004484      0.002588     -0.000309
     14.48693     -0.92934     13.10756         0.004467      0.002604     -0.000282
      1.60966      0.92934      1.97134         0.000270      0.000130     -0.001633
      1.60966      0.92934      7.21618         0.000305      0.000130     -0.001702
      1.60966      0.92934     12.46102         0.000219      0.000111     -0.001647
      3.21932      3.71735      1.97135        -0.000379      0.000393     -0.001024
      3.21932      3.71735      7.21618        -0.000372      0.000332     -0.001077
      3.21932      3.71735     12.46102        -0.000347      0.000341     -0.001036
      4.82897      6.50536      1.97135         0.000019     -0.000014     -0.000817
      4.82897      6.50536      7.21618         0.000058      0.000017     -0.000971
      4.82897      6.50536     12.46102         0.000029      0.000000     -0.000905
      6.43863      9.29338      1.97135        -0.000595      0.000199     -0.001062
      6.43863      9.29338      7.21618        -0.000546      0.000211     -0.001037
      6.43863      9.29338     12.46102        -0.000565      0.000183     -0.001092
      8.04829     12.08139      1.97135        -0.000037     -0.000324     -0.001701
      8.04829     12.08139      7.21618        -0.000013     -0.000320     -0.001779
      8.04829     12.08139     12.46102        -0.000021     -0.000336     -0.001697
      3.21932     -1.85868      1.97134        -0.000019     -0.000005     -0.000991
      3.21932     -1.85868      7.21618        -0.000036     -0.000071     -0.000941
      3.21932     -1.85868     12.46102        -0.000019     -0.000044     -0.001018
      4.82898      0.92934      1.97135         0.000212     -0.000438     -0.001034
      4.82898      0.92934      7.21618         0.000242     -0.000412     -0.001091
      4.82898      0.92934     12.46102         0.000243     -0.000412     -0.001044
      6.43863      3.71735      1.97135        -0.000270     -0.000222     -0.001720
      6.43863      3.71735      7.21618        -0.000293     -0.000113     -0.001729
      6.43863      3.71735     12.46102        -0.000273     -0.000113     -0.001718
      8.04829      6.50536      1.97135         0.000037      0.000303     -0.001723
      8.04829      6.50536      7.21618        -0.000055      0.000237     -0.001776
      8.04829      6.50536     12.46102        -0.000034      0.000216     -0.001660
      9.65795      9.29338      1.97135         0.000503      0.000139     -0.000987
      9.65795      9.29338      7.21618         0.000482      0.000134     -0.001104
      9.65795      9.29338     12.46102         0.000453      0.000092     -0.001026
      4.82898     -4.64669      1.97135        -0.000459      0.000102     -0.001025
      4.82898     -4.64669      7.21618        -0.000436      0.000156     -0.001069
      4.82898     -4.64669     12.46102        -0.000404      0.000101     -0.001052
      6.43863     -1.85868      1.97135        -0.000429      0.000346     -0.001068
      6.43864     -1.85868      7.21618        -0.000501      0.000321     -0.001070
      6.43863     -1.85868     12.46102        -0.000366      0.000309     -0.001035
      8.04829      0.92934      1.97135         0.000054      0.000136     -0.000881
      8.04829      0.92934      7.21618        -0.000054      0.000078     -0.000823
      8.04829      0.92933     12.46102        -0.000035      0.000148     -0.000902
      9.65795      3.71735      1.97135         0.000176     -0.000189     -0.001713
      9.65795      3.71735      7.21618         0.000247     -0.000154     -0.001717
      9.65795      3.71735     12.46102         0.000244     -0.000167     -0.001705
     11.26761      6.50536      1.97134         0.000036     -0.000062     -0.000855
     11.26761      6.50536      7.21618         0.000033     -0.000038     -0.000912
     11.26761      6.50536     12.46102        -0.000021     -0.000060     -0.000880
      6.43864     -7.43471      1.97135        -0.000119     -0.000492     -0.001051
      6.43864     -7.43471      7.21618        -0.000126     -0.000483     -0.001090
      6.43864     -7.43470     12.46102        -0.000026     -0.000510     -0.001120
      8.04829     -4.64669      1.97134        -0.000020     -0.000074     -0.001427
      8.04829     -4.64669      7.21618         0.000026     -0.000019     -0.001581
      8.04829     -4.64669     12.46102        -0.000057     -0.000025     -0.001548
      9.65795     -1.85868      1.97135         0.000399      0.000315     -0.001113
      9.65795     -1.85868      7.21618         0.000411      0.000377     -0.000998
      9.65795     -1.85868     12.46102         0.000362      0.000251     -0.001083
     11.26761      0.92933      1.97134        -0.000174     -0.000429     -0.001022
     11.26761      0.92933      7.21618        -0.000161     -0.000461     -0.001059
     11.26761      0.92934     12.46102        -0.000205     -0.000509     -0.001073
     12.87727      3.71735      1.97135         0.000408      0.000430     -0.001112
     12.87727      3.71735      7.21618         0.000308      0.000407     -0.001068
     12.87727      3.71735     12.46102         0.000367      0.000419     -0.001063
      8.04830    -10.22272      1.97135         0.000013      0.000037     -0.001031
      8.04830    -10.22272      7.21618        -0.000043      0.000036     -0.001031
      8.04829    -10.22272     12.46102        -0.000046      0.000049     -0.001007
      9.65795     -7.43471      1.97135         0.000050     -0.000468     -0.001117
      9.65795     -7.43471      7.21618         0.000095     -0.000517     -0.001112
      9.65795     -7.43471     12.46102         0.000016     -0.000461     -0.001041
     11.26761     -4.64669      1.97135         0.000471      0.000189     -0.001023
     11.26761     -4.64669      7.21618         0.000451      0.000192     -0.001057
     11.26761     -4.64669     12.46102         0.000383      0.000262     -0.000971
     12.87727     -1.85868      1.97134         0.000002     -0.000008     -0.001001
     12.87727     -1.85868      7.21618         0.000041     -0.000109     -0.001071
     12.87727     -1.85868     12.46102         0.000029     -0.000029     -0.001048
     14.48693      0.92933      1.97135        -0.000297      0.000174     -0.001631
     14.48693      0.92933      7.21618        -0.000320      0.000238     -0.001659
     14.48693      0.92933     12.46102        -0.000269      0.000176     -0.001657
      1.60966     -0.92934      4.59377         0.000202     -0.000218     -0.001698
      1.60966     -0.92934      9.83860         0.000250     -0.000238     -0.001726
      1.60966     -0.92934     15.08344         0.000266     -0.000127     -0.001691
      3.21932      1.85868      4.59376         0.000053     -0.000033     -0.001072
      3.21932      1.85868      9.83860         0.000059     -0.000051     -0.000986
      3.21932      1.85868     15.08344         0.000046      0.000006     -0.001033
      4.82898      4.64669      4.59376        -0.000472     -0.000216     -0.001094
      4.82898      4.64669      9.83860        -0.000436     -0.000271     -0.001063
      4.82897      4.64669     15.08344        -0.000458     -0.000271     -0.001073
      6.43863      7.43470      4.59377        -0.000134      0.000523     -0.001049
      6.43863      7.43470      9.83860        -0.000163      0.000504     -0.001016
      6.43863      7.43470     15.08344        -0.000128      0.000424     -0.001091
      8.04829     10.22272      4.59376        -0.000016     -0.000021     -0.000983
      8.04829     10.22272      9.83860        -0.000041      0.000033     -0.000956
      8.04829     10.22272     15.08344         0.000026      0.000036     -0.001009
      3.21932     -3.71735      4.59376        -0.000344     -0.000454     -0.001043
      3.21932     -3.71735      9.83860        -0.000321     -0.000422     -0.001019
      3.21932     -3.71735     15.08344        -0.000346     -0.000338     -0.001106
      4.82898     -0.92934      4.59376         0.000163      0.000465     -0.001082
      4.82898     -0.92934      9.83860         0.000137      0.000555     -0.001062
      4.82898     -0.92934     15.08344         0.000148      0.000508     -0.001088
      6.43864      1.85867      4.59377        -0.000376     -0.000199     -0.001095
      6.43863      1.85868      9.83860        -0.000372     -0.000381     -0.001046
      6.43863      1.85867     15.08344        -0.000383     -0.000301     -0.001071
      8.04829      4.64669      4.59376         0.000050     -0.000064     -0.001525
      8.04829      4.64669      9.83860        -0.000038     -0.000121     -0.001594
      8.04829      4.64669     15.08344        -0.000024     -0.000062     -0.001593
      9.65795      7.43470      4.59376         0.000128      0.000458     -0.001050
      9.65795      7.43470      9.83860         0.000100      0.000540     -0.001018
      9.65795      7.43470     15.08344         0.000087      0.000484     -0.001021
      4.82898     -6.50537      4.59376         0.000078     -0.000001     -0.000924
      4.82898     -6.50537      9.83860         0.000120      0.000029     -0.000882
      4.82898     -6.50537     15.08344         0.000130     -0.000053     -0.000893
      6.43864     -3.71735      4.59376        -0.000212      0.000087     -0.001657
      6.43864     -3.71735      9.83860        -0.000257      0.000082     -0.001589
      6.43864     -3.71735     15.08344        -0.000309      0.000119     -0.001678
      8.04829     -0.92934      4.59376         0.000009     -0.000055     -0.000871
      8.04829     -0.92934      9.83860        -0.000011     -0.000045     -0.000882
      8.04829     -0.92934     15.08344        -0.000061     -0.000059     -0.000883
      9.65795      1.85867      4.59376         0.000342     -0.000284     -0.001068
      9.65795      1.85867      9.83860         0.000286     -0.000321     -0.001063
      9.65795      1.85867     15.08344         0.000394     -0.000255     -0.001129
     11.26761      4.64669      4.59377         0.000499     -0.000162     -0.001072
     11.26761      4.64669      9.83860         0.000473     -0.000159     -0.001033
     11.26761      4.64669     15.08344         0.000447     -0.000181     -0.001028
      6.43864     -9.29338      4.59376        -0.000523     -0.000053     -0.001070
      6.43864     -9.29338      9.83860        -0.000470     -0.000102     -0.001011
      6.43864     -9.29338     15.08344        -0.000532     -0.000116     -0.001040
      8.04830     -6.50537      4.59376         0.000013     -0.000263     -0.001642
      8.04829     -6.50537      9.83860        -0.000007     -0.000298     -0.001693
      8.04829     -6.50537     15.08344         0.000034     -0.000282     -0.001768
      9.65795     -3.71735      4.59376         0.000247      0.000109     -0.001670
      9.65795     -3.71735      9.83860         0.000218      0.000133     -0.001695
      9.65795     -3.71735     15.08344         0.000185      0.000140     -0.001727
     11.26761     -0.92934      4.59376        -0.000118      0.000405     -0.001033
     11.26761     -0.92934      9.83860        -0.000147      0.000495     -0.001034
     11.26761     -0.92934     15.08344        -0.000093      0.000459     -0.001101
     12.87727      1.85867      4.59376        -0.000023      0.000032     -0.001033
     12.87727      1.85867      9.83860        -0.000028      0.000065     -0.001089
     12.87727      1.85867     15.08344        -0.000040      0.000045     -0.001043
      8.04830    -12.08139      4.59376        -0.000073      0.000328     -0.001742
      8.04830    -12.08139      9.83860         0.000000      0.000365     -0.001731
      8.04830    -12.08139     15.08344        -0.000053      0.000389     -0.001696
      9.65795     -9.29338      4.59377         0.000506     -0.000098     -0.001089
      9.65795     -9.29338      9.83860         0.000533     -0.000094     -0.001023
      9.65795     -9.29338     15.08344         0.000520     -0.000091     -0.001034
     11.26761     -6.50537      4.59377        -0.000075      0.000056     -0.000968
     11.26761     -6.50537      9.83860        -0.000073      0.000028     -0.000894
     11.26761     -6.50537     15.08344        -0.000055      0.000091     -0.000934
     12.87727     -3.71735      4.59376         0.000390     -0.000386     -0.001089
     12.87727     -3.71735      9.83860         0.000386     -0.000375     -0.001088
     12.87727     -3.71735     15.08344         0.000452     -0.000492     -0.001031
     14.48693     -0.92934      4.59376        -0.000248     -0.000219     -0.001692
     14.48693     -0.92934      9.83860        -0.000247     -0.000185     -0.001684
     14.48693     -0.92934     15.08344        -0.000302     -0.000190     -0.001692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000743     -0.000331      0.049782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.98427209 eV

  energy  without entropy=    -1822.98427209  energy(sigma->0) =    -1822.98427209
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0986: real time      0.0998


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005230    0.002500
  FORCE total and by dimension    0.043305    0.005222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0035: real time      0.0103

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984272  see above
  kinetic energy EKIN   =        40.772536
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1054.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211736 eV

  maximum distance moved by ions :      0.60E-02

    WAVPRE:  cpu time      0.0622: real time      0.0788
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135690.05 KBytes
  max/ min on nodes  :       7005.24       4278.64

    ORTHCH:  cpu time      0.2669: real time      0.2687
     LOOP+:  cpu time     30.2558: real time     30.5517


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.0336: real time      2.0517
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0584: real time      0.0590
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1690: real time      2.1882

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1067625E+00  (-0.1592394E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6671709 magnetization 

  free energy =  -0.182287747904E+04  energy without entropy=  -0.182287747904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0873
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2486: real time      0.2507
  RMM-DIIS:  cpu time      1.0810: real time      1.0902
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0582: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5493: real time      1.5621

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3112459E-02  (-0.9426389E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6707068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1846
  1.1846

  free energy =  -0.182288059150E+04  energy without entropy=  -0.182288059150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2496: real time      0.2517
  RMM-DIIS:  cpu time      1.1614: real time      1.1719
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6051: real time      1.6191

 eigenvalue-minimisations  :  1619
 total energy-change (2. order) : 0.1341024E-02  (-0.1452300E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6726943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6531
  1.0787  2.2276

  free energy =  -0.182287925048E+04  energy without entropy=  -0.182287925048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0123: real time      0.0126
    EDDIAG:  cpu time      0.2481: real time      0.2498
  RMM-DIIS:  cpu time      1.1155: real time      1.1249
    ORTHCH:  cpu time      0.0605: real time      0.0611
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5591: real time      1.5720

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) : 0.4937078E-03  (-0.5244545E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6729398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3918
  2.1015  1.0370  1.0370

  free energy =  -0.182287875677E+04  energy without entropy=  -0.182287875677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2476: real time      0.2499
  RMM-DIIS:  cpu time      0.9814: real time      0.9902
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4234: real time      1.4358

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) : 0.2633246E-04  (-0.1151320E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6732088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  2.5071  1.4530  1.0182  1.0182

  free energy =  -0.182287873044E+04  energy without entropy=  -0.182287873044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0625
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2475: real time      0.2494
  RMM-DIIS:  cpu time      0.7880: real time      0.7948
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1697: real time      1.1796

 eigenvalue-minimisations  :  1068
 total energy-change (2. order) :-0.2267466E-04  (-0.3590695E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6732088 magnetization 

  free energy =  -0.182287875311E+04  energy without entropy=  -0.182287875311E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0589
    FORLOC:  cpu time      0.0412: real time      0.0416
    FORNL :  cpu time      0.6279: real time      0.6325
    FORCOR:  cpu time      0.1133: real time      0.1212
    FORHAR:  cpu time      0.0648: real time      0.0652
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.87875311 eV

  energy  without entropy=    -1822.87875311  energy(sigma->0) =    -1822.87875311
 
 d Force =-0.1016918E+00[-0.204E+00, 0.320E-03]  d Energy =-0.1055190E+00 0.383E-02
 d Force =-0.2916707E+00[-0.604E+00, 0.205E-01]  d Ewald  =-0.3028459E+00 0.112E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.930771    0.132244
  FORCE total and by dimension    2.290538    1.722684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0038: real time      0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.878753  see above
  kinetic energy EKIN   =        40.671015
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1052.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.207738 eV

  maximum distance moved by ions :      0.59E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.2251: real time      0.2649
    FEWALD:  cpu time      0.0077: real time      0.0080

 real space projection operators:
  total allocation   :     135694.24 KBytes
  max/ min on nodes  :       7003.85       4281.34

    ORTHCH:  cpu time      0.2382: real time      0.2399
     LOOP+:  cpu time     10.9615: real time     11.1034


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      1.9434: real time      1.9611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0781: real time      2.0968

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2908834E+00  (-0.9133007E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6851644 magnetization 

  free energy =  -0.182258784702E+04  energy without entropy=  -0.182258784702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0622
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2482: real time      0.2500
  RMM-DIIS:  cpu time      1.1017: real time      1.1114
    ORTHCH:  cpu time      0.0595: real time      0.0601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0581: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5437: real time      1.5570

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3347200E-02  (-0.3979744E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6801124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  0.8003

  free energy =  -0.182259119422E+04  energy without entropy=  -0.182259119422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2483: real time      0.2504
  RMM-DIIS:  cpu time      1.0998: real time      1.1100
    ORTHCH:  cpu time      0.0595: real time      0.0602
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5443: real time      1.5581

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.4155406E-03  (-0.4349625E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6775142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3431
  1.3431  1.3431

  free energy =  -0.182259160976E+04  energy without entropy=  -0.182259160976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2462: real time      0.2481
  RMM-DIIS:  cpu time      0.9525: real time      0.9611
    ORTHCH:  cpu time      0.0600: real time      0.0606
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3914: real time      1.4035

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.6419542E-04  (-0.1177477E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6782190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3739
  2.2774  1.0483  0.7961

  free energy =  -0.182259167395E+04  energy without entropy=  -0.182259167395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2444: real time      0.2467
  RMM-DIIS:  cpu time      0.8542: real time      0.8612
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2421

 eigenvalue-minimisations  :   965
 total energy-change (2. order) :-0.1953125E-04  (-0.1940653E-04)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6782190 magnetization 

  free energy =  -0.182259169348E+04  energy without entropy=  -0.182259169348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0405: real time      0.0408
    FORNL :  cpu time      0.6678: real time      0.6744
    FORCOR:  cpu time      0.1080: real time      0.1087
    FORHAR:  cpu time      0.0526: real time      0.0527
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.59169348 eV

  energy  without entropy=    -1822.59169348  energy(sigma->0) =    -1822.59169348
 
 d Force =-0.2849611E+00[-0.368E+00,-0.202E+00]  d Energy =-0.2870596E+00 0.210E-02
 d Force =-0.8430343E+00[-0.109E+01,-0.599E+00]  d Ewald  =-0.8528897E+00 0.986E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.614427    0.250944
  FORCE total and by dimension    4.346480    3.035655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0028: real time      0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.591693  see above
  kinetic energy EKIN   =        40.386516
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1044.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.205177 eV

  maximum distance moved by ions :      0.59E-02

 Prediction of Wavefunctions ALPHA= 3.076 BETA=-2.075
    WAVPRE:  cpu time      0.2021: real time      0.2089
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135699.33 KBytes
  max/ min on nodes  :       7003.92       4282.84

    ORTHCH:  cpu time      0.2381: real time      0.2401
     LOOP+:  cpu time      9.2809: real time      9.3712


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      1.9965: real time      2.0142
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1326: real time      2.1513

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4401126E+00  (-0.2700848E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6750254 magnetization 

  free energy =  -0.182215156130E+04  energy without entropy=  -0.182215156130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0634
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2447: real time      0.2470
  RMM-DIIS:  cpu time      1.0661: real time      1.0756
    ORTHCH:  cpu time      0.0609: real time      0.0615
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.0587: real time      0.0589
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5147: real time      1.5283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6649633E-02  (-0.7258360E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6807679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  0.8027

  free energy =  -0.182215821094E+04  energy without entropy=  -0.182215821094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2433: real time      0.2454
  RMM-DIIS:  cpu time      1.1656: real time      1.1766
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5989: real time      1.6132

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.8766818E-03  (-0.1029613E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6853251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3093
  1.3093  1.3093

  free energy =  -0.182215908762E+04  energy without entropy=  -0.182215908762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2426: real time      0.2446
  RMM-DIIS:  cpu time      1.0139: real time      1.0235
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0562: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4878

 eigenvalue-minimisations  :  1417
 total energy-change (2. order) :-0.5055263E-04  (-0.3351601E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6836393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  1.8689  1.0729  0.6810

  free energy =  -0.182215913817E+04  energy without entropy=  -0.182215913817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2445: real time      0.2465
  RMM-DIIS:  cpu time      0.8130: real time      0.8274
    ORTHCH:  cpu time      0.0592: real time      0.0597
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1889: real time      1.2063

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.3684135E-04  (-0.6651581E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6836393 magnetization 

  free energy =  -0.182215917501E+04  energy without entropy=  -0.182215917501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6120: real time      0.6165
    FORCOR:  cpu time      0.1066: real time      0.1074
    FORHAR:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.15917501 eV

  energy  without entropy=    -1822.15917501  energy(sigma->0) =    -1822.15917501
 
 d Force =-0.4308492E+00[-0.499E+00,-0.363E+00]  d Energy =-0.4325185E+00 0.167E-02
 d Force =-0.1251345E+01[-0.143E+01,-0.107E+01]  d Ewald  =-0.1259832E+01 0.849E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.245366    0.370687
  FORCE total and by dimension    6.420483    4.057399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0033: real time      0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.159175  see above
  kinetic energy EKIN   =        39.956477
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1033.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.202698 eV

  maximum distance moved by ions :      0.59E-02

 Prediction of Wavefunctions ALPHA= 2.613 BETA=-1.613
    WAVPRE:  cpu time      0.1904: real time      0.2278
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135706.59 KBytes
  max/ min on nodes  :       7002.95       4282.98

    ORTHCH:  cpu time      0.2344: real time      0.2362
     LOOP+:  cpu time      9.3161: real time      9.4435


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.0574: real time      2.0750
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1897: real time      2.2082

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5511544E+00  (-0.9314951E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6880364 magnetization 

  free energy =  -0.182160798374E+04  energy without entropy=  -0.182160798374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0642
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2418: real time      0.2436
  RMM-DIIS:  cpu time      1.0613: real time      1.0702
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4932: real time      1.5064

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4932143E-02  (-0.5053774E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6928779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258

  free energy =  -0.182161291588E+04  energy without entropy=  -0.182161291588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2417: real time      0.2439
  RMM-DIIS:  cpu time      1.1753: real time      1.1857
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6059: real time      1.6202

 eigenvalue-minimisations  :  1667
 total energy-change (2. order) :-0.5920611E-03  (-0.7016023E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6959658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3118
  1.3118  1.3118

  free energy =  -0.182161350794E+04  energy without entropy=  -0.182161350794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0660
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2396: real time      0.2414
  RMM-DIIS:  cpu time      0.9711: real time      0.9791
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3986: real time      1.4150

 eigenvalue-minimisations  :  1363
 total energy-change (2. order) :-0.5697382E-04  (-0.2514152E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6931659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1476
  1.5674  1.2954  0.5800

  free energy =  -0.182161356491E+04  energy without entropy=  -0.182161356491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2380: real time      0.2399
  RMM-DIIS:  cpu time      0.7823: real time      0.7889
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1514: real time      1.1608

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.2774134E-04  (-0.5038007E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6931659 magnetization 

  free energy =  -0.182161359266E+04  energy without entropy=  -0.182161359266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0556
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.6074: real time      0.6117
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1821.61359266 eV

  energy  without entropy=    -1821.61359266  energy(sigma->0) =    -1821.61359266
 
 d Force =-0.5438297E+00[-0.600E+00,-0.488E+00]  d Energy =-0.5455824E+00 0.175E-02
 d Force =-0.1522032E+01[-0.165E+01,-0.140E+01]  d Ewald  =-0.1529083E+01 0.705E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.911896    0.496053
  FORCE total and by dimension    8.591894    4.874258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.613593  see above
  kinetic energy EKIN   =        39.413891
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1019.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199701 eV

  maximum distance moved by ions :      0.58E-02

 Prediction of Wavefunctions ALPHA= 2.427 BETA=-1.426
    WAVPRE:  cpu time      0.1953: real time      0.2070
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135715.63 KBytes
  max/ min on nodes  :       7000.98       4282.34

    ORTHCH:  cpu time      0.2357: real time      0.2375
     LOOP+:  cpu time      9.2380: real time      9.3338


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      1.9453: real time      1.9625
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0777: real time      2.0959

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.6274534E+00  (-0.7683927E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7032960 magnetization 

  free energy =  -0.182098611154E+04  energy without entropy=  -0.182098611154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2523: real time      0.2541
  RMM-DIIS:  cpu time      1.0589: real time      1.0682
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0542: real time      0.0548
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4997: real time      1.5123

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3607542E-02  (-0.3732937E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7041586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8485
  0.8485

  free energy =  -0.182098971908E+04  energy without entropy=  -0.182098971908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2384: real time      0.2402
  RMM-DIIS:  cpu time      1.1694: real time      1.1798
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0547: real time      0.0552
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.6098

 eigenvalue-minimisations  :  1635
 total energy-change (2. order) :-0.6242904E-03  (-0.5675114E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7051138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  1.1611  1.1611

  free energy =  -0.182099034337E+04  energy without entropy=  -0.182099034337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2391: real time      0.2421
  RMM-DIIS:  cpu time      0.8740: real time      0.8812
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2443: real time      1.2555

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.7587195E-04  (-0.9996694E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7051138 magnetization 

  free energy =  -0.182099041924E+04  energy without entropy=  -0.182099041924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0550
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6081: real time      0.6123
    FORCOR:  cpu time      0.1059: real time      0.1065
    FORHAR:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.99041924 eV

  energy  without entropy=    -1820.99041924  energy(sigma->0) =    -1820.99041924
 
 d Force =-0.6216221E+00[-0.665E+00,-0.579E+00]  d Energy =-0.6231734E+00 0.155E-02
 d Force =-0.1663584E+01[-0.174E+01,-0.159E+01]  d Ewald  =-0.1669001E+01 0.542E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.572475    0.621399
  FORCE total and by dimension   10.762952    6.473899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.990419  see above
  kinetic energy EKIN   =        38.793897
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1003.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196522 eV

  maximum distance moved by ions :      0.57E-02

 Prediction of Wavefunctions ALPHA= 2.301 BETA=-1.300
    WAVPRE:  cpu time      0.1895: real time      0.2293
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135710.12 KBytes
  max/ min on nodes  :       6997.46       4282.53

    ORTHCH:  cpu time      0.2323: real time      0.2339
     LOOP+:  cpu time      7.8044: real time      7.9103


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      1.9519: real time      1.9696
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0541: real time      0.0547
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0812: real time      2.1002

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.6637029E+00  (-0.6598114E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7140348 magnetization 

  free energy =  -0.182032664045E+04  energy without entropy=  -0.182032664045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2644: real time      0.2664
  RMM-DIIS:  cpu time      1.0942: real time      1.1040
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5482: real time      1.5612

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2685625E-02  (-0.3223119E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7149939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8784
  0.8784

  free energy =  -0.182032932607E+04  energy without entropy=  -0.182032932607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0904
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2365: real time      0.2384
  RMM-DIIS:  cpu time      1.1342: real time      1.1443
    ORTHCH:  cpu time      0.0651: real time      0.0655
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5941: real time      1.6075

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.5683075E-03  (-0.4732362E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7164478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1084
  1.1084  1.1084

  free energy =  -0.182032989438E+04  energy without entropy=  -0.182032989438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0625
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2392: real time      0.2411
  RMM-DIIS:  cpu time      0.8352: real time      0.8427
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2086: real time      1.2191

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.7208893E-04  (-0.8416044E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7164478 magnetization 

  free energy =  -0.182032996647E+04  energy without entropy=  -0.182032996647E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6119: real time      0.6162
    FORCOR:  cpu time      0.1047: real time      0.1054
    FORHAR:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.32996647 eV

  energy  without entropy=    -1820.32996647  energy(sigma->0) =    -1820.32996647
 
 d Force =-0.6591685E+00[-0.688E+00,-0.630E+00]  d Energy =-0.6604528E+00 0.128E-02
 d Force =-0.1691462E+01[-0.173E+01,-0.165E+01]  d Ewald  =-0.1694883E+01 0.342E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.089221    0.734540
  FORCE total and by dimension   12.722612    7.944199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.329966  see above
  kinetic energy EKIN   =        38.136463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  986.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193504 eV

  maximum distance moved by ions :      0.57E-02

 Prediction of Wavefunctions ALPHA= 2.197 BETA=-1.197
    WAVPRE:  cpu time      0.1967: real time      0.2039
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135708.55 KBytes
  max/ min on nodes  :       6995.92       4283.09

    ORTHCH:  cpu time      0.2318: real time      0.2337
     LOOP+:  cpu time      7.8305: real time      7.9058


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      1.9666: real time      1.9852
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0932: real time      2.1127

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6643376E+00  (-0.4916175E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7229986 magnetization 

  free energy =  -0.181966555679E+04  energy without entropy=  -0.181966555679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2380: real time      0.2398
  RMM-DIIS:  cpu time      1.0545: real time      1.0638
    ORTHCH:  cpu time      0.0570: real time      0.0577
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0542: real time      0.0544
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5060: real time      1.5185

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5557748E-02  (-0.5557364E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7277352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8711
  0.8711

  free energy =  -0.181967111454E+04  energy without entropy=  -0.181967111454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2362: real time      0.2381
  RMM-DIIS:  cpu time      1.1934: real time      1.2039
    ORTHCH:  cpu time      0.0579: real time      0.0585
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6319

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8809985E-03  (-0.7843320E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7303935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  0.8963  0.8963

  free energy =  -0.181967199554E+04  energy without entropy=  -0.181967199554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2347: real time      0.2365
  RMM-DIIS:  cpu time      0.9059: real time      0.9137
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3274: real time      1.3383

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1042565E-03  (-0.1249883E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7299836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9882
  1.1652  1.1652  0.6342

  free energy =  -0.181967209979E+04  energy without entropy=  -0.181967209979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2358: real time      0.2377
  RMM-DIIS:  cpu time      0.7601: real time      0.7669
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1267: real time      1.1363

 eigenvalue-minimisations  :   997
 total energy-change (2. order) :-0.3504859E-04  (-0.2794968E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7299836 magnetization 

  free energy =  -0.181967213484E+04  energy without entropy=  -0.181967213484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6002: real time      0.6043
    FORCOR:  cpu time      0.1038: real time      0.1045
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.67213484 eV

  energy  without entropy=    -1819.67213484  energy(sigma->0) =    -1819.67213484
 
 d Force =-0.6571452E+00[-0.675E+00,-0.640E+00]  d Energy =-0.6578316E+00 0.686E-03
 d Force =-0.1635131E+01[-0.166E+01,-0.161E+01]  d Ewald  =-0.1636140E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.297020    0.822195
  FORCE total and by dimension   14.240844    9.102784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.672135  see above
  kinetic energy EKIN   =        37.480712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  969.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191423 eV

  maximum distance moved by ions :      0.56E-02

 Prediction of Wavefunctions ALPHA= 2.107 BETA=-1.107
    WAVPRE:  cpu time      0.1873: real time      0.2334
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135712.06 KBytes
  max/ min on nodes  :       6993.43       4282.20

    ORTHCH:  cpu time      0.2300: real time      0.2316
     LOOP+:  cpu time      9.0762: real time      9.2208


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      1.9194: real time      1.9369
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0500: real time      2.0685

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.6306776E+00  (-0.3746198E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7408875 magnetization 

  free energy =  -0.181904142221E+04  energy without entropy=  -0.181904142221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0774
    SETDIJ:  cpu time      0.0172: real time      0.0172
    EDDIAG:  cpu time      0.2443: real time      0.2460
  RMM-DIIS:  cpu time      1.0466: real time      1.0558
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0535: real time      0.0541
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4982: real time      1.5107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3148863E-02  (-0.3136083E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7409876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  0.8694

  free energy =  -0.181904457107E+04  energy without entropy=  -0.181904457107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2350: real time      0.2371
  RMM-DIIS:  cpu time      1.1603: real time      1.1706
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0539: real time      0.0545
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5813: real time      1.5952

 eigenvalue-minimisations  :  1665
 total energy-change (2. order) :-0.4917539E-03  (-0.4604709E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7414942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0644
  1.0644  1.0644

  free energy =  -0.181904506282E+04  energy without entropy=  -0.181904506282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2355: real time      0.2373
  RMM-DIIS:  cpu time      0.8285: real time      0.8357
    ORTHCH:  cpu time      0.0580: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1938: real time      1.2040

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.7925894E-04  (-0.7481901E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7414942 magnetization 

  free energy =  -0.181904514208E+04  energy without entropy=  -0.181904514208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5976: real time      0.6021
    FORCOR:  cpu time      0.1039: real time      0.1045
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.04514208 eV

  energy  without entropy=    -1819.04514208  energy(sigma->0) =    -1819.04514208
 
 d Force =-0.6270375E+00[-0.639E+00,-0.615E+00]  d Energy =-0.6269928E+00-0.447E-04
 d Force =-0.1541775E+01[-0.156E+01,-0.152E+01]  d Ewald  =-0.1540127E+01-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.068614    0.874952
  FORCE total and by dimension   15.154620    9.815235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.045142  see above
  kinetic energy EKIN   =        36.854303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  953.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190839 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.026
    WAVPRE:  cpu time      0.1952: real time      0.2014
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135717.01 KBytes
  max/ min on nodes  :       6994.58       4283.81

    ORTHCH:  cpu time      0.2298: real time      0.2315
     LOOP+:  cpu time      7.6952: real time      7.7686


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      1.9275: real time      1.9448
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0563: real time      2.0746

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5928887E+00  (-0.4608609E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7514690 magnetization 

  free energy =  -0.181845217416E+04  energy without entropy=  -0.181845217416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2349: real time      0.2368
  RMM-DIIS:  cpu time      1.0390: real time      1.0485
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4580: real time      1.4705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3310146E-02  (-0.3294897E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7526804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  0.7582

  free energy =  -0.181845548431E+04  energy without entropy=  -0.181845548431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2344
  RMM-DIIS:  cpu time      1.1106: real time      1.1213
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5261: real time      1.5405

 eigenvalue-minimisations  :  1599
 total energy-change (2. order) :-0.5642331E-03  (-0.4842485E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7541588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  0.8493  0.8493

  free energy =  -0.181845604854E+04  energy without entropy=  -0.181845604854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2368
  RMM-DIIS:  cpu time      0.8608: real time      0.8681
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2359

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.8662272E-04  (-0.8491768E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7541588 magnetization 

  free energy =  -0.181845613516E+04  energy without entropy=  -0.181845613516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0861: real time      0.0938
    FORLOC:  cpu time      0.0417: real time      0.0418
    FORNL :  cpu time      0.5934: real time      0.5977
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.45613516 eV

  energy  without entropy=    -1818.45613516  energy(sigma->0) =    -1818.45613516
 
 d Force =-0.5901367E+00[-0.606E+00,-0.575E+00]  d Energy =-0.5890069E+00-0.113E-02
 d Force =-0.1472238E+01[-0.152E+01,-0.143E+01]  d Ewald  =-0.1468097E+01-0.414E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.398520    0.893831
  FORCE total and by dimension   15.481607   10.056733
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.456135  see above
  kinetic energy EKIN   =        36.263907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  938.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192228 eV

  maximum distance moved by ions :      0.54E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  1005.796
 mean temperature <T/S>/<1/S>  :  1005.796

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.953
    WAVPRE:  cpu time      0.2126: real time      0.2261
    FEWALD:  cpu time      0.0112: real time      0.0112

 real space projection operators:
  total allocation   :     135721.13 KBytes
  max/ min on nodes  :       6993.80       4285.41

    ORTHCH:  cpu time      0.2728: real time      0.2748
     LOOP+:  cpu time      7.7357: real time      7.8253


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.1144: real time      2.1329
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2499: real time      2.2694

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5734875E+00  (-0.4375461E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7646744 magnetization 

  free energy =  -0.181788256101E+04  energy without entropy=  -0.181788256101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2371: real time      0.2389
  RMM-DIIS:  cpu time      1.0425: real time      1.0522
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4649: real time      1.4777

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3532682E-02  (-0.3434489E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7657391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024

  free energy =  -0.181788609369E+04  energy without entropy=  -0.181788609369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2340: real time      0.2358
  RMM-DIIS:  cpu time      1.0972: real time      1.1070
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5150: real time      1.5281

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) :-0.5564788E-03  (-0.4904581E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7669046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9104
  0.9104  0.9104

  free energy =  -0.181788665017E+04  energy without entropy=  -0.181788665017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2356: real time      0.2375
  RMM-DIIS:  cpu time      0.8496: real time      0.8573
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2150: real time      1.2256

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.9709207E-04  (-0.9420669E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7669046 magnetization 

  free energy =  -0.181788674726E+04  energy without entropy=  -0.181788674726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5938: real time      0.5979
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1817.88674726 eV

  energy  without entropy=    -1817.88674726  energy(sigma->0) =    -1817.88674726
 
 d Force =-0.5712096E+00[-0.599E+00,-0.543E+00]  d Energy =-0.5693879E+00-0.182E-02
 d Force =-0.1487852E+01[-0.158E+01,-0.140E+01]  d Ewald  =-0.1481852E+01-0.600E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.398979    0.890573
  FORCE total and by dimension   15.425172    9.893493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.886747  see above
  kinetic energy EKIN   =        35.691804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  923.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194943 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 1.886 BETA=-0.888
    WAVPRE:  cpu time      0.1950: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135724.19 KBytes
  max/ min on nodes  :       6992.47       4287.38

    ORTHCH:  cpu time      0.2282: real time      0.2296
     LOOP+:  cpu time      7.8327: real time      7.9066


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      1.9714: real time      1.9894
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0970: real time      2.1159

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.5914023E+00  (-0.3006099E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7785335 magnetization 

  free energy =  -0.181729524786E+04  energy without entropy=  -0.181729524786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2907: real time      0.2943
  RMM-DIIS:  cpu time      1.0390: real time      1.0487
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5143: real time      1.5287

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3313284E-02  (-0.3267952E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7802547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  0.7979

  free energy =  -0.181729856114E+04  energy without entropy=  -0.181729856114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2355: real time      0.2374
  RMM-DIIS:  cpu time      1.1069: real time      1.1168
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5278: real time      1.5411

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4978493E-03  (-0.4533123E-03)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7815658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0233
  1.0233  1.0233

  free energy =  -0.181729905899E+04  energy without entropy=  -0.181729905899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2362
  RMM-DIIS:  cpu time      0.8392: real time      0.8468
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2029: real time      1.2135

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.8398766E-04  (-0.8799699E-04)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7815658 magnetization 

  free energy =  -0.181729914298E+04  energy without entropy=  -0.181729914298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0531
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5920: real time      0.5962
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1817.29914298 eV

  energy  without entropy=    -1817.29914298  energy(sigma->0) =    -1817.29914298
 
 d Force =-0.5898560E+00[-0.636E+00,-0.544E+00]  d Energy =-0.5876043E+00-0.225E-02
 d Force =-0.1634446E+01[-0.178E+01,-0.149E+01]  d Ewald  =-0.1627507E+01-0.694E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.350205    0.889165
  FORCE total and by dimension   15.400798    9.534409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.299143  see above
  kinetic energy EKIN   =        35.100961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  908.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198182 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 1.832 BETA=-0.835
    WAVPRE:  cpu time      0.1858: real time      0.2382
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135726.51 KBytes
  max/ min on nodes  :       6991.53       4288.29

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      7.6938: real time      7.8150


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.1830: real time      2.2020
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3123: real time      2.3326

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.6542273E+00  (-0.3454978E-02)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7959152 magnetization 

  free energy =  -0.181664483174E+04  energy without entropy=  -0.181664483174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2430: real time      0.2445
  RMM-DIIS:  cpu time      1.0401: real time      1.0494
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4691: real time      1.4811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3439304E-02  (-0.3383388E-02)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7971197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  0.7591

  free energy =  -0.181664827105E+04  energy without entropy=  -0.181664827105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2335: real time      0.2354
  RMM-DIIS:  cpu time      1.1205: real time      1.1295
    ORTHCH:  cpu time      0.0755: real time      0.0770
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5603: real time      1.5737

 eigenvalue-minimisations  :  1569
 total energy-change (2. order) :-0.4498472E-03  (-0.4216482E-03)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7981441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9427
  0.9427  0.9427

  free energy =  -0.181664872089E+04  energy without entropy=  -0.181664872089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8489: real time      0.8553
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2082: real time      1.2171

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.8043387E-04  (-0.9015483E-04)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7981441 magnetization 

  free energy =  -0.181664880133E+04  energy without entropy=  -0.181664880133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1816.64880133 eV

  energy  without entropy=    -1816.64880133  energy(sigma->0) =    -1816.64880133
 
 d Force =-0.6528806E+00[-0.717E+00,-0.588E+00]  d Energy =-0.6503417E+00-0.254E-02
 d Force =-0.1930593E+01[-0.214E+01,-0.172E+01]  d Ewald  =-0.1923645E+01-0.695E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.525738    0.913493
  FORCE total and by dimension   15.822162    9.187483
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.648801  see above
  kinetic energy EKIN   =        34.447514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  891.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201288 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 1.798 BETA=-0.803
    WAVPRE:  cpu time      0.1857: real time      0.2208
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135721.40 KBytes
  max/ min on nodes  :       6991.19       4289.71

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      7.8897: real time      7.9897


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.0823: real time      2.0980
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2068: real time      2.2236

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.7559954E+00  (-0.3172635E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8152760 magnetization 

  free energy =  -0.181589272549E+04  energy without entropy=  -0.181589272549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2387: real time      0.2404
  RMM-DIIS:  cpu time      1.0324: real time      1.0402
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4524: real time      1.4631

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3340762E-02  (-0.3293093E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8164900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.181589606625E+04  energy without entropy=  -0.181589606625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.1235: real time      1.1319
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5386: real time      1.5498

 eigenvalue-minimisations  :  1537
 total energy-change (2. order) :-0.3898599E-03  (-0.3757724E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8174104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9389
  0.9389  0.9389

  free energy =  -0.181589645611E+04  energy without entropy=  -0.181589645611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      0.8776: real time      0.8852
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2490

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.7156066E-04  (-0.8327947E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.8174104 magnetization 

  free energy =  -0.181589652767E+04  energy without entropy=  -0.181589652767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5797: real time      0.5833
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1815.89652767 eV

  energy  without entropy=    -1815.89652767  energy(sigma->0) =    -1815.89652767
 
 d Force =-0.7546214E+00[-0.835E+00,-0.674E+00]  d Energy =-0.7522737E+00-0.235E-02
 d Force =-0.2365935E+01[-0.262E+01,-0.211E+01]  d Ewald  =-0.2359693E+01-0.624E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.164985    0.981472
  FORCE total and by dimension   16.999593    9.320854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.896528  see above
  kinetic energy EKIN   =        33.693093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  871.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203435 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 1.809 BETA=-0.816
    WAVPRE:  cpu time      0.1931: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135720.96 KBytes
  max/ min on nodes  :       6991.30       4290.91

    ORTHCH:  cpu time      0.2623: real time      0.2641
     LOOP+:  cpu time      7.8159: real time      7.8829


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.1313: real time      2.1486
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2564: real time      2.2746

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.8827818E+00  (-0.2921938E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8359673 magnetization 

  free energy =  -0.181501367428E+04  energy without entropy=  -0.181501367396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0287: real time      1.0368
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4625: real time      1.4732

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3168612E-02  (-0.3190906E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8379014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.7001

  free energy =  -0.181501684289E+04  energy without entropy=  -0.181501684255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2304
  RMM-DIIS:  cpu time      1.0779: real time      1.0871
    ORTHCH:  cpu time      0.0580: real time      0.0585
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4903: real time      1.5040

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.3588862E-03  (-0.3571266E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8389195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9859
  0.9859  0.9859

  free energy =  -0.181501720178E+04  energy without entropy=  -0.181501720144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8568: real time      0.8646
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2142: real time      1.2244

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.6580709E-04  (-0.8334095E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8389195 magnetization 

  free energy =  -0.181501726758E+04  energy without entropy=  -0.181501726727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5766: real time      0.5810
    FORCOR:  cpu time      0.1033: real time      0.1038
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1815.01726758 eV

  energy  without entropy=    -1815.01726727  energy(sigma->0) =    -1815.01726742
 
 d Force =-0.8809932E+00[-0.972E+00,-0.790E+00]  d Energy =-0.8792601E+00-0.173E-02
 d Force =-0.2907636E+01[-0.320E+01,-0.261E+01]  d Ewald  =-0.2902537E+01-0.510E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.370655    1.097692
  FORCE total and by dimension   19.012585   10.789507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.017268  see above
  kinetic energy EKIN   =        32.813214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  849.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204053 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 1.897 BETA=-0.905
    WAVPRE:  cpu time      0.1926: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135721.20 KBytes
  max/ min on nodes  :       6989.80       4292.97

    ORTHCH:  cpu time      0.2260: real time      0.2279
     LOOP+:  cpu time      7.7643: real time      7.8369


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.2544: real time      2.2730
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3799: real time      2.3995

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.1015203E+01  (-0.2178914E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8583693 magnetization 

  free energy =  -0.181400199833E+04  energy without entropy=  -0.181400199666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0688: real time      1.0775
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4791: real time      1.4909

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2887981E-02  (-0.2887866E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8608424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168

  free energy =  -0.181400488631E+04  energy without entropy=  -0.181400488351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2317
  RMM-DIIS:  cpu time      1.0828: real time      1.0920
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5070

 eigenvalue-minimisations  :  1541
 total energy-change (2. order) :-0.3546830E-03  (-0.3502076E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8616189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  0.9724  0.9724

  free energy =  -0.181400524099E+04  energy without entropy=  -0.181400523840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8290: real time      0.8358
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1837: real time      1.1927

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.6279963E-04  (-0.7221496E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8616189 magnetization 

  free energy =  -0.181400530379E+04  energy without entropy=  -0.181400530132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6067: real time      0.6107
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1814.00530379 eV

  energy  without entropy=    -1814.00530132  energy(sigma->0) =    -1814.00530256
 
 d Force =-0.1013162E+01[-0.111E+01,-0.918E+00]  d Energy =-0.1011964E+01-0.120E-02
 d Force =-0.3510366E+01[-0.383E+01,-0.319E+01]  d Ewald  =-0.3506594E+01-0.377E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0751


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.132073    1.257870
  FORCE total and by dimension   21.786954   12.514482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.005304  see above
  kinetic energy EKIN   =        31.802115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  822.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203188 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.040
    WAVPRE:  cpu time      0.1918: real time      0.2099
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135723.31 KBytes
  max/ min on nodes  :       6989.21       4294.75

    ORTHCH:  cpu time      0.2204: real time      0.2218
     LOOP+:  cpu time      7.9023: real time      7.9842


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.1040: real time      2.1212
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2292: real time      2.2474

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.1132081E+01  (-0.1812385E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8821582 magnetization 

  free energy =  -0.181287315994E+04  energy without entropy=  -0.181287315836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0699: real time      1.0777
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4885

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2977542E-02  (-0.2927837E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8833267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.181287613748E+04  energy without entropy=  -0.181287613499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0901: real time      1.0985
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5000: real time      1.5112

 eigenvalue-minimisations  :  1589
 total energy-change (2. order) :-0.4051123E-03  (-0.3979896E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8835972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0162
  1.0162  1.0162

  free energy =  -0.181287654259E+04  energy without entropy=  -0.181287654022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2284: real time      0.2312
  RMM-DIIS:  cpu time      0.8361: real time      0.8424
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1918: real time      1.2018

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.7540340E-04  (-0.7404592E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8835972 magnetization 

  free energy =  -0.181287661800E+04  energy without entropy=  -0.181287661565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5783: real time      0.5817
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.87661800 eV

  energy  without entropy=    -1812.87661565  energy(sigma->0) =    -1812.87661682
 
 d Force =-0.1129471E+01[-0.122E+01,-0.104E+01]  d Energy =-0.1128686E+01-0.785E-03
 d Force =-0.4125477E+01[-0.445E+01,-0.380E+01]  d Ewald  =-0.4123046E+01-0.243E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.324086    1.450106
  FORCE total and by dimension   25.116572   14.380381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.876618  see above
  kinetic energy EKIN   =        30.675588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  793.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201030 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 2.119 BETA=-1.123
    WAVPRE:  cpu time      0.1827: real time      0.2189
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135727.09 KBytes
  max/ min on nodes  :       6988.69       4295.59

    ORTHCH:  cpu time      0.2214: real time      0.2230
     LOOP+:  cpu time      7.7264: real time      7.8218


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.2219: real time      2.2382
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3461: real time      2.3634

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.1210837E+01  (-0.3244717E-02)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.9037065 magnetization 

  free energy =  -0.181166570582E+04  energy without entropy=  -0.181166570532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2314
  RMM-DIIS:  cpu time      1.0471: real time      1.0901
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4558: real time      1.5019

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.3333638E-02  (-0.3351125E-02)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.9034057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  0.7468

  free energy =  -0.181166903946E+04  energy without entropy=  -0.181166903894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.1506: real time      1.1630
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5605: real time      1.5756

 eigenvalue-minimisations  :  1595
 total energy-change (2. order) :-0.4867675E-03  (-0.4815847E-03)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.9036068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1043
  1.1043  1.1043

  free energy =  -0.181166952623E+04  energy without entropy=  -0.181166952571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.9205: real time      0.9278
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2817: real time      1.2923

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.8732536E-04  (-0.9163005E-04)
 number of electron    1199.9999728 magnetization 
 augmentation part      -31.9036068 magnetization 

  free energy =  -0.181166961355E+04  energy without entropy=  -0.181166961304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0542
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5873: real time      0.5910
    FORCOR:  cpu time      0.1027: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.66961355 eV

  energy  without entropy=    -1811.66961304  energy(sigma->0) =    -1811.66961330
 
 d Force =-0.1206941E+01[-0.129E+01,-0.113E+01]  d Energy =-0.1207004E+01 0.635E-04
 d Force =-0.4707960E+01[-0.503E+01,-0.439E+01]  d Ewald  =-0.4706767E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    20.763668    1.658948
  FORCE total and by dimension   28.733815   16.237050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.669614  see above
  kinetic energy EKIN   =        29.472303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  762.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197311 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 2.136 BETA=-1.139
    WAVPRE:  cpu time      0.1909: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135726.23 KBytes
  max/ min on nodes  :       6986.73       4297.44

    ORTHCH:  cpu time      0.2284: real time      0.2301
     LOOP+:  cpu time      7.9988: real time      8.1091


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.1155: real time      2.1348
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2448: real time      2.2651

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.1230306E+01  (-0.2761400E-02)
 number of electron    1199.9999733 magnetization 
 augmentation part      -31.9220448 magnetization 

  free energy =  -0.181043922004E+04  energy without entropy=  -0.181043922000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2363
  RMM-DIIS:  cpu time      1.0404: real time      1.0496
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4576: real time      1.4704

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3031746E-02  (-0.3116295E-02)
 number of electron    1199.9999733 magnetization 
 augmentation part      -31.9203612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.181044225179E+04  energy without entropy=  -0.181044225176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0905
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      1.1159: real time      1.1265
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0535: real time      0.0551
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5681: real time      1.5830

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) :-0.4422578E-03  (-0.4374201E-03)
 number of electron    1199.9999733 magnetization 
 augmentation part      -31.9202652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  1.0283  1.0283

  free energy =  -0.181044269404E+04  energy without entropy=  -0.181044269401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2324: real time      0.2342
  RMM-DIIS:  cpu time      0.8512: real time      0.8585
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2144: real time      1.2245

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.7391277E-04  (-0.8541237E-04)
 number of electron    1199.9999733 magnetization 
 augmentation part      -31.9202652 magnetization 

  free energy =  -0.181044276796E+04  energy without entropy=  -0.181044276793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6383: real time      0.6431
    FORCOR:  cpu time      0.1045: real time      0.1050
    FORHAR:  cpu time      0.0508: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.44276796 eV

  energy  without entropy=    -1810.44276793  energy(sigma->0) =    -1810.44276794
 
 d Force =-0.1226119E+01[-0.129E+01,-0.116E+01]  d Energy =-0.1226846E+01 0.726E-03
 d Force =-0.5220692E+01[-0.553E+01,-0.492E+01]  d Ewald  =-0.5220541E+01-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.240152    1.866453
  FORCE total and by dimension   32.327917   17.928885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.442768  see above
  kinetic energy EKIN   =        28.250250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  730.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192518 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 2.122 BETA=-1.123
    WAVPRE:  cpu time      0.1836: real time      0.2198
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135728.05 KBytes
  max/ min on nodes  :       6986.12       4299.27

    ORTHCH:  cpu time      0.2293: real time      0.2310
     LOOP+:  cpu time      7.8872: real time      7.9930


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.2496: real time      2.2698
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3774: real time      2.3986

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1178368E+01  (-0.2209924E-02)
 number of electron    1199.9999735 magnetization 
 augmentation part      -31.9356388 magnetization 

  free energy =  -0.180926432653E+04  energy without entropy=  -0.180926432653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2370: real time      0.2388
  RMM-DIIS:  cpu time      1.0419: real time      1.0511
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4647: real time      1.4772

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2498489E-02  (-0.2584053E-02)
 number of electron    1199.9999735 magnetization 
 augmentation part      -31.9335571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161

  free energy =  -0.180926682502E+04  energy without entropy=  -0.180926682502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2362
  RMM-DIIS:  cpu time      1.1214: real time      1.1321
    ORTHCH:  cpu time      0.0739: real time      0.0743
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5562: real time      1.5705

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.3819285E-03  (-0.3839690E-03)
 number of electron    1199.9999735 magnetization 
 augmentation part      -31.9331764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0073
  1.0073  1.0073

  free energy =  -0.180926720695E+04  energy without entropy=  -0.180926720695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0672
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2358: real time      0.2374
  RMM-DIIS:  cpu time      0.8150: real time      0.8226
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1807: real time      1.1972

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.5925325E-04  (-0.7048165E-04)
 number of electron    1199.9999735 magnetization 
 augmentation part      -31.9331764 magnetization 

  free energy =  -0.180926726620E+04  energy without entropy=  -0.180926726620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0538
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5954: real time      0.6000
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.26726620 eV

  energy  without entropy=    -1809.26726620  energy(sigma->0) =    -1809.26726620
 
 d Force =-0.1174516E+01[-0.122E+01,-0.113E+01]  d Energy =-0.1175502E+01 0.986E-03
 d Force =-0.5636588E+01[-0.592E+01,-0.536E+01]  d Ewald  =-0.5637207E+01 0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    25.527417    2.053602
  FORCE total and by dimension   35.569429   19.301602
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.267266  see above
  kinetic energy EKIN   =        27.079766
  kin. lattice  EKIN_LAT=         0.000000  (temperature  700.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187500 eV

  maximum distance moved by ions :      0.43E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   825.446
 mean temperature <T/S>/<1/S>  :   825.446

 Prediction of Wavefunctions ALPHA= 2.098 BETA=-1.099
    WAVPRE:  cpu time      0.1979: real time      0.2094
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135737.23 KBytes
  max/ min on nodes  :       6986.08       4301.41

    ORTHCH:  cpu time      0.2289: real time      0.2306
     LOOP+:  cpu time      7.9511: real time      8.0404


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.2428: real time      2.2638
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0541: real time      0.0547
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.3701: real time      2.3924

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1053490E+01  (-0.1812895E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9443719 magnetization 

  free energy =  -0.180821371721E+04  energy without entropy=  -0.180821371721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2353: real time      0.2373
  RMM-DIIS:  cpu time      1.0474: real time      1.0562
    ORTHCH:  cpu time      0.0584: real time      0.0590
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0580: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4739: real time      1.4863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247419E-02  (-0.2340093E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9426143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363

  free energy =  -0.180821596463E+04  energy without entropy=  -0.180821596463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2562: real time      0.2582
  RMM-DIIS:  cpu time      1.1240: real time      1.1342
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5725: real time      1.5862

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3754812E-03  (-0.3808396E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9421329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0100
  1.0100  1.0100

  free energy =  -0.180821634011E+04  energy without entropy=  -0.180821634011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2365: real time      0.2385
  RMM-DIIS:  cpu time      0.8113: real time      0.8185
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1787: real time      1.1888

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.5530598E-04  (-0.6964636E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9421329 magnetization 

  free energy =  -0.180821639541E+04  energy without entropy=  -0.180821639541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6044: real time      0.6089
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.21639541 eV

  energy  without entropy=    -1808.21639541  energy(sigma->0) =    -1808.21639541
 
 d Force =-0.1050201E+01[-0.107E+01,-0.103E+01]  d Energy =-0.1050871E+01 0.670E-03
 d Force =-0.5940362E+01[-0.619E+01,-0.569E+01]  d Ewald  =-0.5941424E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    27.420481    2.202909
  FORCE total and by dimension   38.155501   20.244137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.216395  see above
  kinetic energy EKIN   =        26.033045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  673.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.183351 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 2.073 BETA=-1.073
    WAVPRE:  cpu time      0.1974: real time      0.2039
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135745.59 KBytes
  max/ min on nodes  :       6983.89       4302.25

    ORTHCH:  cpu time      0.2301: real time      0.2315
     LOOP+:  cpu time      7.9794: real time      8.0556


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7353: real time      2.7604
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8649: real time      2.8914

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8663511E+00  (-0.2011514E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9490765 magnetization 

  free energy =  -0.180734998904E+04  energy without entropy=  -0.180734998904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2369: real time      0.2388
  RMM-DIIS:  cpu time      1.0577: real time      1.0667
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4823: real time      1.4945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2175739E-02  (-0.2275145E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9481093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.180735216478E+04  energy without entropy=  -0.180735216478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2361: real time      0.2380
  RMM-DIIS:  cpu time      1.1464: real time      1.1568
    ORTHCH:  cpu time      0.0576: real time      0.0581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5702: real time      1.5840

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.4263375E-03  (-0.4282191E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9478115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9940
  0.9940  0.9940

  free energy =  -0.180735259112E+04  energy without entropy=  -0.180735259112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2348: real time      0.2366
  RMM-DIIS:  cpu time      0.7990: real time      0.8067
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1645: real time      1.1753

 eigenvalue-minimisations  :  1087
 total energy-change (2. order) :-0.5109068E-04  (-0.6778151E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9478115 magnetization 

  free energy =  -0.180735264221E+04  energy without entropy=  -0.180735264221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0538: real time      0.0541
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6061: real time      0.6103
    FORCOR:  cpu time      0.1048: real time      0.1053
    FORHAR:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.35264221 eV

  energy  without entropy=    -1807.35264221  energy(sigma->0) =    -1807.35264221
 
 d Force =-0.8635878E+00[-0.871E+00,-0.857E+00]  d Energy =-0.8637532E+00 0.165E-03
 d Force =-0.6128683E+01[-0.636E+01,-0.590E+01]  d Ewald  =-0.6129843E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    28.744844    2.299525
  FORCE total and by dimension   39.828949   20.688333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.352642  see above
  kinetic energy EKIN   =        25.171884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  651.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.180759 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.049
    WAVPRE:  cpu time      0.1892: real time      0.2498
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135751.19 KBytes
  max/ min on nodes  :       6983.70       4304.11

    ORTHCH:  cpu time      0.2316: real time      0.2334
     LOOP+:  cpu time      8.5007: real time      8.6371


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7241: real time      2.7492
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8550: real time      2.8812

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6383939E+00  (-0.2485088E-02)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9518462 magnetization 

  free energy =  -0.180671419721E+04  energy without entropy=  -0.180671419721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2391: real time      0.2413
  RMM-DIIS:  cpu time      1.0542: real time      1.0636
    ORTHCH:  cpu time      0.0592: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0534: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4836: real time      1.4964

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1953153E-02  (-0.2072871E-02)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9510388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.7235

  free energy =  -0.180671615036E+04  energy without entropy=  -0.180671615036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2387: real time      0.2407
  RMM-DIIS:  cpu time      1.1004: real time      1.1124
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5264: real time      1.5418

 eigenvalue-minimisations  :  1579
 total energy-change (2. order) :-0.3345791E-03  (-0.3307473E-03)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9507182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9753
  0.9753  0.9753

  free energy =  -0.180671648494E+04  energy without entropy=  -0.180671648494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0120
    EDDIAG:  cpu time      0.2390: real time      0.2409
  RMM-DIIS:  cpu time      0.8068: real time      0.8141
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1760: real time      1.1864

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.4361040E-04  (-0.5853176E-04)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9507182 magnetization 

  free energy =  -0.180671652855E+04  energy without entropy=  -0.180671652855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0550
    FORLOC:  cpu time      0.0392: real time      0.0395
    FORNL :  cpu time      0.6054: real time      0.6099
    FORCOR:  cpu time      0.1059: real time      0.1064
    FORHAR:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.71652855 eV

  energy  without entropy=    -1806.71652855  energy(sigma->0) =    -1806.71652855
 
 d Force =-0.6365145E+00[-0.637E+00,-0.636E+00]  d Energy =-0.6361137E+00-0.401E-03
 d Force =-0.6208738E+01[-0.642E+01,-0.600E+01]  d Ewald  =-0.6209698E+01 0.961E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    29.389256    2.333724
  FORCE total and by dimension   40.421290   20.632368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0016: real time      0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.716529  see above
  kinetic energy EKIN   =        24.536405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  634.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.180123 eV

  maximum distance moved by ions :      0.39E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.029
    WAVPRE:  cpu time      0.1919: real time      0.2434
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135747.59 KBytes
  max/ min on nodes  :       6983.46       4306.11

    ORTHCH:  cpu time      0.2330: real time      0.2344
     LOOP+:  cpu time      8.4288: real time      8.5560


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0597
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      3.3799: real time      3.4066
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.5099: real time      3.5380

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3996905E+00  (-0.1918176E-02)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9521835 magnetization 

  free energy =  -0.180631679446E+04  energy without entropy=  -0.180631679446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0983: real time      0.0989
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2392: real time      0.2412
  RMM-DIIS:  cpu time      1.0540: real time      1.0633
    ORTHCH:  cpu time      0.0584: real time      0.0592
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5187: real time      1.5319

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1721632E-02  (-0.1787381E-02)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9515964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.180631851610E+04  energy without entropy=  -0.180631851610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2401: real time      0.2420
  RMM-DIIS:  cpu time      1.1092: real time      1.1206
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5411: real time      1.5557

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) :-0.2731204E-03  (-0.2679383E-03)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9513400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9344
  0.9344  0.9344

  free energy =  -0.180631878922E+04  energy without entropy=  -0.180631878922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2424: real time      0.2443
  RMM-DIIS:  cpu time      0.7843: real time      0.7911
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1569: real time      1.1667

 eigenvalue-minimisations  :  1053
 total energy-change (2. order) :-0.3731873E-04  (-0.4863558E-04)
 number of electron    1199.9999744 magnetization 
 augmentation part      -31.9513400 magnetization 

  free energy =  -0.180631882654E+04  energy without entropy=  -0.180631882654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0552
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.6070: real time      0.6114
    FORCOR:  cpu time      0.1042: real time      0.1081
    FORHAR:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.31882654 eV

  energy  without entropy=    -1806.31882654  energy(sigma->0) =    -1806.31882654
 
 d Force =-0.3987933E+00[-0.403E+00,-0.394E+00]  d Energy =-0.3977020E+00-0.109E-02
 d Force =-0.6195303E+01[-0.639E+01,-0.600E+01]  d Ewald  =-0.6195891E+01 0.588E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    29.303215    2.301974
  FORCE total and by dimension   39.871367   20.219004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.318827  see above
  kinetic energy EKIN   =        24.137190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  624.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.181636 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
    WAVPRE:  cpu time      0.1936: real time      0.2347
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135745.39 KBytes
  max/ min on nodes  :       6981.75       4307.46

    ORTHCH:  cpu time      0.2347: real time      0.2365
     LOOP+:  cpu time      9.1203: real time      9.2680


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7094: real time      2.7351
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8410: real time      2.8678

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1819907E+00  (-0.1056035E-02)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9504619 magnetization 

  free energy =  -0.180613679856E+04  energy without entropy=  -0.180613679856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2416: real time      0.2437
  RMM-DIIS:  cpu time      1.0563: real time      1.0656
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0545: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4856: real time      1.4984

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1486353E-02  (-0.1560946E-02)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9504049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360

  free energy =  -0.180613828492E+04  energy without entropy=  -0.180613828492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3654: real time      0.3684
  RMM-DIIS:  cpu time      1.2092: real time      1.2248
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7649: real time      1.7851

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) :-0.3027746E-03  (-0.3037370E-03)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9504353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9563
  0.9563  0.9563

  free energy =  -0.180613858769E+04  energy without entropy=  -0.180613858769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2409: real time      0.2429
  RMM-DIIS:  cpu time      0.7533: real time      0.7603
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1276: real time      1.1378

 eigenvalue-minimisations  :  1027
 total energy-change (2. order) :-0.3596312E-04  (-0.4668089E-04)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9504353 magnetization 

  free energy =  -0.180613862365E+04  energy without entropy=  -0.180613862365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0396: real time      0.0400
    FORNL :  cpu time      0.6223: real time      0.6267
    FORCOR:  cpu time      0.1065: real time      0.1069
    FORHAR:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.13862365 eV

  energy  without entropy=    -1806.13862365  energy(sigma->0) =    -1806.13862365
 
 d Force =-0.1817838E+00[-0.200E+00,-0.164E+00]  d Energy =-0.1802029E+00-0.158E-02
 d Force =-0.6104833E+01[-0.629E+01,-0.592E+01]  d Ewald  =-0.6105027E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    28.517990    2.207531
  FORCE total and by dimension   38.235564   20.097950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.138624  see above
  kinetic energy EKIN   =        23.953759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  619.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.184865 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
    WAVPRE:  cpu time      0.1966: real time      0.2074
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135745.20 KBytes
  max/ min on nodes  :       6981.52       4308.09

    ORTHCH:  cpu time      0.2352: real time      0.2369
     LOOP+:  cpu time      8.6319: real time      8.7273


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7716: real time      2.7984
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9029: real time      2.9309

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1057977E-01  (-0.2784906E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9488339 magnetization 

  free energy =  -0.180612800792E+04  energy without entropy=  -0.180612800792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2428: real time      0.2449
  RMM-DIIS:  cpu time      1.0601: real time      1.0695
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0553: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4917: real time      1.5050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783908E-02  (-0.1877511E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9484508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.180612979183E+04  energy without entropy=  -0.180612979183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2410: real time      0.2430
  RMM-DIIS:  cpu time      1.0832: real time      1.0937
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5144: real time      1.5282

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.2796572E-03  (-0.2817407E-03)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9482681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9251
  0.9251  0.9251

  free energy =  -0.180613007149E+04  energy without entropy=  -0.180613007149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0907
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2406: real time      0.2427
  RMM-DIIS:  cpu time      0.7672: real time      0.7741
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1695: real time      1.1799

 eigenvalue-minimisations  :  1055
 total energy-change (2. order) :-0.3530499E-04  (-0.5241918E-04)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9482681 magnetization 

  free energy =  -0.180613010679E+04  energy without entropy=  -0.180613010679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0400: real time      0.0404
    FORNL :  cpu time      0.6518: real time      0.6565
    FORCOR:  cpu time      0.1054: real time      0.1093
    FORHAR:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.13010679 eV

  energy  without entropy=    -1806.13010679  energy(sigma->0) =    -1806.13010679
 
 d Force =-0.1045594E-01[-0.475E-01, 0.266E-01]  d Energy =-0.8516861E-02-0.194E-02
 d Force =-0.5950743E+01[-0.614E+01,-0.576E+01]  d Ewald  =-0.5950652E+01-0.913E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    27.125079    2.062263
  FORCE total and by dimension   35.719451   19.502146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.130107  see above
  kinetic energy EKIN   =        23.940950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  619.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189157 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.019
    WAVPRE:  cpu time      0.1882: real time      0.2257
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135745.09 KBytes
  max/ min on nodes  :       6978.79       4308.68

    ORTHCH:  cpu time      0.2357: real time      0.2373
     LOOP+:  cpu time      8.5168: real time      8.6364


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7372: real time      2.7643
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.8695: real time      2.8980

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1004803E+00  (-0.2558888E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9461007 magnetization 

  free energy =  -0.180623055177E+04  energy without entropy=  -0.180623055177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2433: real time      0.2453
  RMM-DIIS:  cpu time      1.0682: real time      1.0783
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5008: real time      1.5147

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2120634E-02  (-0.2197259E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9455636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027

  free energy =  -0.180623267241E+04  energy without entropy=  -0.180623267241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2465: real time      0.2488
  RMM-DIIS:  cpu time      1.1722: real time      1.1839
    ORTHCH:  cpu time      0.0585: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0573: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6090: real time      1.6250

 eigenvalue-minimisations  :  1613
 total energy-change (2. order) :-0.4716501E-03  (-0.4674508E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9453199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9438
  0.9438  0.9438

  free energy =  -0.180623314406E+04  energy without entropy=  -0.180623314406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0668
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2481: real time      0.2502
  RMM-DIIS:  cpu time      0.8034: real time      0.8117
    ORTHCH:  cpu time      0.0624: real time      0.0632
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1881: real time      1.2049

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) :-0.5224588E-04  (-0.6525510E-04)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9453199 magnetization 

  free energy =  -0.180623319630E+04  energy without entropy=  -0.180623319630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0410: real time      0.0412
    FORNL :  cpu time      0.6137: real time      0.6189
    FORCOR:  cpu time      0.1063: real time      0.1071
    FORHAR:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.23319630 eV

  energy  without entropy=    -1806.23319630  energy(sigma->0) =    -1806.23319630
 
 d Force = 0.1015513E+00[ 0.430E-01, 0.160E+00]  d Energy = 0.1030895E+00-0.154E-02
 d Force =-0.5740230E+01[-0.593E+01,-0.555E+01]  d Ewald  =-0.5740029E+01-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    25.287976    1.884567
  FORCE total and by dimension   32.641666   18.505981
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.233196  see above
  kinetic energy EKIN   =        24.040077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  622.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193120 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.040
    WAVPRE:  cpu time      0.1983: real time      0.2050
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135749.95 KBytes
  max/ min on nodes  :       6977.20       4310.51

    ORTHCH:  cpu time      0.2336: real time      0.2356
     LOOP+:  cpu time      8.5741: real time      8.6701


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7652: real time      2.7933
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8977: real time      2.9271

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1534430E+00  (-0.2732510E-02)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9422346 magnetization 

  free energy =  -0.180638658705E+04  energy without entropy=  -0.180638658705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0619
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2450: real time      0.2471
  RMM-DIIS:  cpu time      1.0977: real time      1.1081
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5329: real time      1.5469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1864533E-02  (-0.1962636E-02)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9420844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  0.7540

  free energy =  -0.180638845158E+04  energy without entropy=  -0.180638845158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0613
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2471: real time      0.2491
  RMM-DIIS:  cpu time      1.1413: real time      1.1530
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5803: real time      1.5956

 eigenvalue-minimisations  :  1591
 total energy-change (2. order) :-0.3773387E-03  (-0.3779719E-03)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9419789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9563
  0.9563  0.9563

  free energy =  -0.180638882892E+04  energy without entropy=  -0.180638882892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0618
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2474: real time      0.2494
  RMM-DIIS:  cpu time      0.7951: real time      0.8034
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1758: real time      1.1873

 eigenvalue-minimisations  :  1073
 total energy-change (2. order) :-0.3994560E-04  (-0.5436853E-04)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9419789 magnetization 

  free energy =  -0.180638886887E+04  energy without entropy=  -0.180638886887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0417: real time      0.0421
    FORNL :  cpu time      0.6229: real time      0.6280
    FORCOR:  cpu time      0.1105: real time      0.1149
    FORHAR:  cpu time      0.0540: real time      0.0546
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.38886887 eV

  energy  without entropy=    -1806.38886887  energy(sigma->0) =    -1806.38886887
 
 d Force = 0.1544061E+00[ 0.776E-01, 0.231E+00]  d Energy = 0.1556726E+00-0.127E-02
 d Force =-0.5474135E+01[-0.567E+01,-0.528E+01]  d Ewald  =-0.5473981E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.189441    1.698211
  FORCE total and by dimension   29.413879   17.205467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.388869  see above
  kinetic energy EKIN   =        24.192528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  625.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196341 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.058 BETA=-1.063
    WAVPRE:  cpu time      0.1914: real time      0.2273
    FEWALD:  cpu time      0.0336: real time      0.0337

 real space projection operators:
  total allocation   :     135754.86 KBytes
  max/ min on nodes  :       6975.91       4311.41

    ORTHCH:  cpu time      0.2430: real time      0.2450
     LOOP+:  cpu time      8.6429: real time      8.7670


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.5828: real time      2.6050
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.7197: real time      2.7429

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) :-0.1602227E+00  (-0.2163377E-02)
 number of electron    1199.9999757 magnetization 
 augmentation part      -31.9375377 magnetization 

  free energy =  -0.180654905159E+04  energy without entropy=  -0.180654905159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0784
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2544: real time      0.2561
  RMM-DIIS:  cpu time      1.0220: real time      1.0295
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4782: real time      1.4887

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1744431E-02  (-0.1826868E-02)
 number of electron    1199.9999757 magnetization 
 augmentation part      -31.9380744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  0.7227

  free energy =  -0.180655079602E+04  energy without entropy=  -0.180655079602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0799: real time      1.0886
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4907: real time      1.5022

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.3089369E-03  (-0.3104760E-03)
 number of electron    1199.9999757 magnetization 
 augmentation part      -31.9382835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9415
  0.9415  0.9415

  free energy =  -0.180655110495E+04  energy without entropy=  -0.180655110495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.7713: real time      0.7781
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1308: real time      1.1400

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.3760170E-04  (-0.5149633E-04)
 number of electron    1199.9999757 magnetization 
 augmentation part      -31.9382835 magnetization 

  free energy =  -0.180655114255E+04  energy without entropy=  -0.180655114255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6144: real time      0.6190
    FORCOR:  cpu time      0.1071: real time      0.1076
    FORHAR:  cpu time      0.0525: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.55114255 eV

  energy  without entropy=    -1806.55114255  energy(sigma->0) =    -1806.55114255
 
 d Force = 0.1617287E+00[ 0.732E-01, 0.250E+00]  d Energy = 0.1622737E+00-0.545E-03
 d Force =-0.5152178E+01[-0.536E+01,-0.495E+01]  d Ewald  =-0.5152151E+01-0.269E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    21.014141    1.529324
  FORCE total and by dimension   26.488664   15.689086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.551143  see above
  kinetic energy EKIN   =        24.353068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  630.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198075 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.072 BETA=-1.077
    WAVPRE:  cpu time      0.1971: real time      0.2039
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135757.67 KBytes
  max/ min on nodes  :       6975.88       4311.80

    ORTHCH:  cpu time      0.2340: real time      0.2358
     LOOP+:  cpu time      8.2491: real time      8.3229


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0601
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.4951: real time      2.5170
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6253: real time      2.6484

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1411296E+00  (-0.1956910E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9329279 magnetization 

  free energy =  -0.180669223453E+04  energy without entropy=  -0.180669223453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.0591: real time      1.0670
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4786: real time      1.4895

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1870141E-02  (-0.1945283E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9336790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  0.7730

  free energy =  -0.180669410467E+04  energy without entropy=  -0.180669410467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0952: real time      1.1037
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0695: real time      0.0698
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5274: real time      1.5386

 eigenvalue-minimisations  :  1577
 total energy-change (2. order) :-0.3335258E-03  (-0.3301377E-03)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9340739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9199
  0.9199  0.9199

  free energy =  -0.180669443820E+04  energy without entropy=  -0.180669443820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      0.7887: real time      0.7948
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1636: real time      1.1723

 eigenvalue-minimisations  :  1093
 total energy-change (2. order) :-0.4493375E-04  (-0.5449337E-04)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9340739 magnetization 

  free energy =  -0.180669448313E+04  energy without entropy=  -0.180669448313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1025: real time      0.1030
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.69448313 eV

  energy  without entropy=    -1806.69448313  energy(sigma->0) =    -1806.69448313
 
 d Force = 0.1436370E+00[ 0.509E-01, 0.236E+00]  d Energy = 0.1433406E+00 0.296E-03
 d Force =-0.4779840E+01[-0.500E+01,-0.456E+01]  d Ewald  =-0.4779921E+01 0.805E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.893121    1.396598
  FORCE total and by dimension   24.189787   14.037195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.694483  see above
  kinetic energy EKIN   =        24.496159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  633.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198324 eV

  maximum distance moved by ions :      0.36E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   633.536
 mean temperature <T/S>/<1/S>  :   633.536

 Prediction of Wavefunctions ALPHA= 2.069 BETA=-1.074
    WAVPRE:  cpu time      0.1918: real time      0.2600
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135760.59 KBytes
  max/ min on nodes  :       6972.81       4311.59

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.1374: real time      8.2696


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.3910: real time      2.4087
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.5163: real time      2.5350

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1143351E+00  (-0.2968105E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9285483 magnetization 

  free energy =  -0.180680877333E+04  energy without entropy=  -0.180680877333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0330: real time      1.0413
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0554: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4480: real time      1.4594

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2453638E-02  (-0.2518649E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9296437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391

  free energy =  -0.180681122697E+04  energy without entropy=  -0.180681122697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2432: real time      0.2452
  RMM-DIIS:  cpu time      1.1498: real time      1.1622
    ORTHCH:  cpu time      0.0918: real time      0.0925
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0576: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6362: real time      1.6522

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.4869749E-03  (-0.4923197E-03)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9301681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  0.8243  0.8243

  free energy =  -0.180681171394E+04  energy without entropy=  -0.180681171394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2428: real time      0.2447
  RMM-DIIS:  cpu time      0.8397: real time      0.8479
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2266

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.5575320E-04  (-0.7052694E-04)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9301681 magnetization 

  free energy =  -0.180681176969E+04  energy without entropy=  -0.180681176969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0560
    FORLOC:  cpu time      0.0404: real time      0.0405
    FORNL :  cpu time      0.6107: real time      0.6149
    FORCOR:  cpu time      0.1069: real time      0.1073
    FORHAR:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.81176969 eV

  energy  without entropy=    -1806.81176969  energy(sigma->0) =    -1806.81176969
 
 d Force = 0.1181008E+00[ 0.265E-01, 0.210E+00]  d Energy = 0.1172866E+00 0.814E-03
 d Force =-0.4375725E+01[-0.461E+01,-0.415E+01]  d Ewald  =-0.4375828E+01 0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.1327


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.904982    1.305252
  FORCE total and by dimension   22.607623   12.293763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.811770  see above
  kinetic energy EKIN   =        24.613923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  636.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197847 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.050 BETA=-1.055
    WAVPRE:  cpu time      0.1890: real time      0.2291
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135767.48 KBytes
  max/ min on nodes  :       6970.54       4311.92

    ORTHCH:  cpu time      0.2385: real time      0.2403
     LOOP+:  cpu time      8.2162: real time      8.3788


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.5595: real time      2.5833
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6914: real time      2.7162

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.8953178E-01  (-0.3724304E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9251024 magnetization 

  free energy =  -0.180690124572E+04  energy without entropy=  -0.180690124572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0620
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2482: real time      0.2498
  RMM-DIIS:  cpu time      1.0701: real time      1.0799
    ORTHCH:  cpu time      0.0590: real time      0.0596
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5083: real time      1.5218

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2870616E-02  (-0.2919783E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9261433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.180690411633E+04  energy without entropy=  -0.180690411633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2495: real time      0.2516
  RMM-DIIS:  cpu time      1.2017: real time      1.2132
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6410: real time      1.6558

 eigenvalue-minimisations  :  1626
 total energy-change (2. order) :-0.4293124E-03  (-0.4419139E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9265510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  0.7512  0.7512

  free energy =  -0.180690454564E+04  energy without entropy=  -0.180690454564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.3117: real time      0.3144
  RMM-DIIS:  cpu time      0.8633: real time      0.8710
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3067: real time      1.3181

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.6286804E-04  (-0.7753546E-04)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9265510 magnetization 

  free energy =  -0.180690460851E+04  energy without entropy=  -0.180690460851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0399: real time      0.0401
    FORNL :  cpu time      0.6136: real time      0.6173
    FORCOR:  cpu time      0.1214: real time      0.1219
    FORHAR:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.90460851 eV

  energy  without entropy=    -1806.90460851  energy(sigma->0) =    -1806.90460851
 
 d Force = 0.9362288E-01[ 0.463E-02, 0.183E+00]  d Energy = 0.9283882E-01 0.784E-03
 d Force =-0.3974236E+01[-0.423E+01,-0.372E+01]  d Ewald  =-0.3974294E+01 0.585E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.090858    1.245596
  FORCE total and by dimension   21.574364   10.503937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.904609  see above
  kinetic energy EKIN   =        24.706870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  639.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197738 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.024
    WAVPRE:  cpu time      0.1923: real time      0.2070
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135774.77 KBytes
  max/ min on nodes  :       6970.83       4312.41

    ORTHCH:  cpu time      0.2337: real time      0.2351
     LOOP+:  cpu time      8.5584: real time      8.6679


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.2342: real time      2.2524
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3597: real time      2.3789

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.6268790E-01  (-0.4630156E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9212871 magnetization 

  free energy =  -0.180696723354E+04  energy without entropy=  -0.180696723354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.0338: real time      1.0427
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3515701E-02  (-0.3578322E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9229738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.180697074924E+04  energy without entropy=  -0.180697074924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2434: real time      0.2455
  RMM-DIIS:  cpu time      1.1460: real time      1.1571
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5805: real time      1.5951

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.4356379E-03  (-0.4608780E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9238015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8927
  0.8927  0.8927

  free energy =  -0.180697118488E+04  energy without entropy=  -0.180697118488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2431: real time      0.2453
  RMM-DIIS:  cpu time      0.8827: real time      0.8912
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2702

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.6286467E-04  (-0.8125365E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9238015 magnetization 

  free energy =  -0.180697124775E+04  energy without entropy=  -0.180697124775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0542: real time      0.0545
    FORLOC:  cpu time      0.0413: real time      0.0415
    FORNL :  cpu time      0.6195: real time      0.6242
    FORCOR:  cpu time      0.1078: real time      0.1086
    FORHAR:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.97124775 eV

  energy  without entropy=    -1806.97124775  energy(sigma->0) =    -1806.97124775
 
 d Force = 0.6747053E-01[-0.204E-01, 0.155E+00]  d Energy = 0.6663923E-01 0.831E-03
 d Force =-0.3621698E+01[-0.390E+01,-0.334E+01]  d Ewald  =-0.3621708E+01 0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.457233    1.200818
  FORCE total and by dimension   20.798775    9.570964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.971248  see above
  kinetic energy EKIN   =        24.772966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  640.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198282 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
    WAVPRE:  cpu time      0.1980: real time      0.2048
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135776.99 KBytes
  max/ min on nodes  :       6969.61       4312.27

    ORTHCH:  cpu time      0.2745: real time      0.2766
     LOOP+:  cpu time      8.1398: real time      8.2174


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.2823: real time      2.3046
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4133: real time      2.4367

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2236139E-01  (-0.6823379E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9193527 magnetization 

  free energy =  -0.180699354627E+04  energy without entropy=  -0.180699354627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0122: real time      0.0127
    EDDIAG:  cpu time      0.2449: real time      0.2469
  RMM-DIIS:  cpu time      1.0665: real time      1.0764
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5016: real time      1.5155

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4821937E-02  (-0.4931032E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9213925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438

  free energy =  -0.180699836820E+04  energy without entropy=  -0.180699836820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2439: real time      0.2459
  RMM-DIIS:  cpu time      1.1577: real time      1.1693
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5940: real time      1.6091

 eigenvalue-minimisations  :  1628
 total energy-change (2. order) :-0.5478444E-03  (-0.5977874E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9222875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8482
  0.8482  0.8482

  free energy =  -0.180699891605E+04  energy without entropy=  -0.180699891605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2453: real time      0.2473
  RMM-DIIS:  cpu time      0.9657: real time      0.9748
    ORTHCH:  cpu time      0.0599: real time      0.0607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4044: real time      1.4172

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.9002000E-04  (-0.1135407E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9223795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9400
  1.0789  1.0789  0.6621

  free energy =  -0.180699900607E+04  energy without entropy=  -0.180699900607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0673
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2446: real time      0.2471
  RMM-DIIS:  cpu time      0.7168: real time      0.7242
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0943: real time      1.1111

 eigenvalue-minimisations  :   948
 total energy-change (2. order) :-0.1736556E-04  (-0.1933035E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9223795 magnetization 

  free energy =  -0.180699902343E+04  energy without entropy=  -0.180699902343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0575
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6256: real time      0.6307
    FORCOR:  cpu time      0.1080: real time      0.1087
    FORHAR:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.99902343 eV

  energy  without entropy=    -1806.99902343  energy(sigma->0) =    -1806.99902343
 
 d Force = 0.2840888E-01[-0.625E-01, 0.119E+00]  d Energy = 0.2777569E-01 0.633E-03
 d Force =-0.3364234E+01[-0.368E+01,-0.305E+01]  d Ewald  =-0.3364265E+01 0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.044120    1.158641
  FORCE total and by dimension   20.068244    8.890354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.999023  see above
  kinetic energy EKIN   =        24.799287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  641.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199736 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.950
    WAVPRE:  cpu time      0.1991: real time      0.2066
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135774.52 KBytes
  max/ min on nodes  :       6968.12       4312.45

    ORTHCH:  cpu time      0.2404: real time      0.2427
     LOOP+:  cpu time      9.4433: real time      9.5470


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.2064: real time      2.2274
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0571: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3382: real time      2.3604

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.4452402E-01  (-0.1028277E-01)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9198848 magnetization 

  free energy =  -0.180695448205E+04  energy without entropy=  -0.180695448205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2467: real time      0.2487
  RMM-DIIS:  cpu time      1.0824: real time      1.0928
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5285: real time      1.5423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6554700E-02  (-0.6625107E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9220068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  0.8206

  free energy =  -0.180696103675E+04  energy without entropy=  -0.180696103675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0631
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2679: real time      0.2699
  RMM-DIIS:  cpu time      1.1855: real time      1.1969
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0569: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6622

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.7912938E-03  (-0.8670303E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9230625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9444
  0.9444  0.9444

  free energy =  -0.180696182804E+04  energy without entropy=  -0.180696182804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2468: real time      0.2487
  RMM-DIIS:  cpu time      0.9605: real time      0.9693
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3993: real time      1.4117

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.1351382E-03  (-0.1533916E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9231178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0759
  0.7466  1.2406  1.2406

  free energy =  -0.180696196318E+04  energy without entropy=  -0.180696196318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2463: real time      0.2483
  RMM-DIIS:  cpu time      0.7417: real time      0.7488
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1207: real time      1.1307

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2910256E-04  (-0.2827482E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.9231178 magnetization 

  free energy =  -0.180696199228E+04  energy without entropy=  -0.180696199228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0573
    FORLOC:  cpu time      0.0421: real time      0.0422
    FORNL :  cpu time      0.7349: real time      0.7403
    FORCOR:  cpu time      0.1076: real time      0.1083
    FORHAR:  cpu time      0.0537: real time      0.0539
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.96199228 eV

  energy  without entropy=    -1806.96199228  energy(sigma->0) =    -1806.96199228
 
 d Force =-0.3653480E-01[-0.134E+00, 0.605E-01]  d Energy =-0.3703115E-01 0.496E-03
 d Force =-0.3234632E+01[-0.359E+01,-0.288E+01]  d Ewald  =-0.3234808E+01 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.944306    1.118896
  FORCE total and by dimension   19.379850    8.386495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.961992  see above
  kinetic energy EKIN   =        24.760362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  640.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201630 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.914 BETA=-0.919
    WAVPRE:  cpu time      0.1915: real time      0.2382
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135777.75 KBytes
  max/ min on nodes  :       6966.87       4311.88

    ORTHCH:  cpu time      0.2886: real time      0.2907
     LOOP+:  cpu time      9.6183: real time      9.7533


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0615
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.2206: real time      2.2407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3540: real time      2.3751

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1425067E+00  (-0.1722586E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9235324 magnetization 

  free energy =  -0.180681945645E+04  energy without entropy=  -0.180681945645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0617
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2481: real time      0.2502
  RMM-DIIS:  cpu time      1.0723: real time      1.0819
    ORTHCH:  cpu time      0.0592: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0587: real time      0.0595
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5134: real time      1.5273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8138770E-02  (-0.8320933E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9255427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8542
  0.8542

  free energy =  -0.180682759522E+04  energy without entropy=  -0.180682759522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2456: real time      0.2482
  RMM-DIIS:  cpu time      1.1949: real time      1.2061
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6485

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.8579981E-03  (-0.9476892E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9265683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  0.9067  0.9067

  free energy =  -0.180682845321E+04  energy without entropy=  -0.180682845321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2470: real time      0.2490
  RMM-DIIS:  cpu time      0.9977: real time      1.0068
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0590: real time      0.0596
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4509

 eigenvalue-minimisations  :  1354
 total energy-change (2. order) :-0.1658965E-03  (-0.1828557E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9266442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9446
  0.6913  1.0713  1.0713

  free energy =  -0.180682861911E+04  energy without entropy=  -0.180682861911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0909
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2499: real time      0.2518
  RMM-DIIS:  cpu time      0.7453: real time      0.7524
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1568: real time      1.1677

 eigenvalue-minimisations  :   985
 total energy-change (2. order) :-0.3076938E-04  (-0.3164617E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9266442 magnetization 

  free energy =  -0.180682864988E+04  energy without entropy=  -0.180682864988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0589
    FORLOC:  cpu time      0.0422: real time      0.0424
    FORNL :  cpu time      0.6301: real time      0.6349
    FORCOR:  cpu time      0.1093: real time      0.1100
    FORHAR:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.82864988 eV

  energy  without entropy=    -1806.82864988  energy(sigma->0) =    -1806.82864988
 
 d Force =-0.1329234E+00[-0.236E+00,-0.297E-01]  d Energy =-0.1333424E+00 0.419E-03
 d Force =-0.3240798E+01[-0.363E+01,-0.286E+01]  d Ewald  =-0.3241208E+01 0.410E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.242352    1.089053
  FORCE total and by dimension   18.862951    8.047133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.828650  see above
  kinetic energy EKIN   =        24.625317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  637.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203333 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 1.896 BETA=-0.903
    WAVPRE:  cpu time      0.1990: real time      0.2066
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135772.64 KBytes
  max/ min on nodes  :       6966.95       4311.47

    ORTHCH:  cpu time      0.2423: real time      0.2444
     LOOP+:  cpu time      9.5460: real time      9.6412


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.2208: real time      2.2395
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3510: real time      2.3707

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2673779E+00  (-0.2264329E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9311894 magnetization 

  free energy =  -0.180656124122E+04  energy without entropy=  -0.180656124122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2408: real time      0.2423
  RMM-DIIS:  cpu time      1.0762: real time      1.0841
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5037: real time      1.5144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9329003E-02  (-0.9404959E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9326764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.180657057022E+04  energy without entropy=  -0.180657057022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.1046: real time      1.1132
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5197: real time      1.5310

 eigenvalue-minimisations  :  1621
 total energy-change (2. order) :-0.8111830E-03  (-0.9266771E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9334415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.180657138140E+04  energy without entropy=  -0.180657138140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9845: real time      0.9918
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3984: real time      1.4085

 eigenvalue-minimisations  :  1383
 total energy-change (2. order) :-0.1786423E-03  (-0.1972774E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9335898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  0.7217  1.2372  1.2372

  free energy =  -0.180657156005E+04  energy without entropy=  -0.180657156005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.7306: real time      0.7360
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0885: real time      1.0963

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.2667162E-04  (-0.3251233E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9335898 magnetization 

  free energy =  -0.180657158672E+04  energy without entropy=  -0.180657158672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5797: real time      0.5833
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.57158672 eV

  energy  without entropy=    -1806.57158672  energy(sigma->0) =    -1806.57158672
 
 d Force =-0.2563433E+00[-0.363E+00,-0.149E+00]  d Energy =-0.2570632E+00 0.720E-03
 d Force =-0.3362584E+01[-0.377E+01,-0.296E+01]  d Ewald  =-0.3363226E+01 0.642E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.010594    1.081710
  FORCE total and by dimension   18.735768    7.856965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.571587  see above
  kinetic energy EKIN   =        24.367660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  630.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203927 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 1.905 BETA=-0.914
    WAVPRE:  cpu time      0.1837: real time      0.2226
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135770.43 KBytes
  max/ min on nodes  :       6967.18       4309.32

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      9.1918: real time      9.2999


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0745: real time      2.0900
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1986: real time      2.2150

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4058060E+00  (-0.2599407E-01)
 number of electron    1199.9999782 magnetization 
 augmentation part      -31.9413375 magnetization 

  free energy =  -0.180616575402E+04  energy without entropy=  -0.180616575402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0188: real time      1.0262
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4514: real time      1.4615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1011683E-01  (-0.1043390E-01)
 number of electron    1199.9999782 magnetization 
 augmentation part      -31.9430169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  1.0549

  free energy =  -0.180617587085E+04  energy without entropy=  -0.180617587085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.1081: real time      1.1166
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5186: real time      1.5299

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.8917441E-03  (-0.1030921E-02)
 number of electron    1199.9999782 magnetization 
 augmentation part      -31.9436139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1898
  1.1898  1.1898

  free energy =  -0.180617676259E+04  energy without entropy=  -0.180617676259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2396: real time      0.2411
  RMM-DIIS:  cpu time      0.9844: real time      0.9924
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4051: real time      1.4158

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) :-0.2122640E-03  (-0.2171971E-03)
 number of electron    1199.9999782 magnetization 
 augmentation part      -31.9435762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
  1.3569  1.3569  0.7749

  free energy =  -0.180617697486E+04  energy without entropy=  -0.180617697486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.7094: real time      0.7209
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0655: real time      1.0794

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.3397918E-04  (-0.3448810E-04)
 number of electron    1199.9999782 magnetization 
 augmentation part      -31.9435762 magnetization 

  free energy =  -0.180617700883E+04  energy without entropy=  -0.180617700883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5782: real time      0.5821
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.17700883 eV

  energy  without entropy=    -1806.17700883  energy(sigma->0) =    -1806.17700883
 
 d Force =-0.3935837E+00[-0.500E+00,-0.287E+00]  d Energy =-0.3945779E+00 0.994E-03
 d Force =-0.3556760E+01[-0.397E+01,-0.314E+01]  d Ewald  =-0.3557539E+01 0.779E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.239605    1.104431
  FORCE total and by dimension   19.129307    7.796277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.177009  see above
  kinetic energy EKIN   =        23.973866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  620.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203143 eV

  maximum distance moved by ions :      0.57E-02

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.963
    WAVPRE:  cpu time      0.1843: real time      0.2437
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135777.90 KBytes
  max/ min on nodes  :       6966.95       4308.98

    ORTHCH:  cpu time      0.2222: real time      0.2237
     LOOP+:  cpu time      8.9688: real time      9.1017


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.1899: real time      2.2082
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3133: real time      2.3326

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5393086E+00  (-0.3239811E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9573374 magnetization 

  free energy =  -0.180563766626E+04  energy without entropy=  -0.180563766626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2314
  RMM-DIIS:  cpu time      1.0509: real time      1.0590
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4595: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1124667E-01  (-0.1133719E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9572229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227

  free energy =  -0.180564891293E+04  energy without entropy=  -0.180564891293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0306: real time      0.0307
    EDDIAG:  cpu time      0.2282: real time      0.2300
  RMM-DIIS:  cpu time      1.1218: real time      1.1312
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5603

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) :-0.8467059E-03  (-0.1013936E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9573607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565  0.7565

  free energy =  -0.180564975963E+04  energy without entropy=  -0.180564975963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      0.9957: real time      1.0044
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4040: real time      1.4164

 eigenvalue-minimisations  :  1389
 total energy-change (2. order) :-0.1828093E-03  (-0.2117744E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9574154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2845
  0.7800  1.5367  1.5367

  free energy =  -0.180564994244E+04  energy without entropy=  -0.180564994244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      0.7368: real time      0.7429
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0925: real time      1.1014

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.2443837E-04  (-0.3726837E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9574154 magnetization 

  free energy =  -0.180564996688E+04  energy without entropy=  -0.180564996688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5767: real time      0.5803
    FORCOR:  cpu time      0.1037: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.64996688 eV

  energy  without entropy=    -1805.64996688  energy(sigma->0) =    -1805.64996688
 
 d Force =-0.5263450E+00[-0.627E+00,-0.425E+00]  d Energy =-0.5270420E+00 0.697E-03
 d Force =-0.3768512E+01[-0.417E+01,-0.336E+01]  d Ewald  =-0.3769260E+01 0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.862187    1.157124
  FORCE total and by dimension   20.041975    8.600128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.649967  see above
  kinetic energy EKIN   =        23.448444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  606.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201523 eV

  maximum distance moved by ions :      0.58E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.034
    WAVPRE:  cpu time      0.1927: real time      0.1992
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135784.16 KBytes
  max/ min on nodes  :       6967.44       4309.09

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.1567: real time      9.2417


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.0857: real time      2.1036
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2135: real time      2.2325

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.6491532E+00  (-0.4009136E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9741985 magnetization 

  free energy =  -0.180500078928E+04  energy without entropy=  -0.180500078928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928
    SETDIJ:  cpu time      0.0122: real time      0.0124
    EDDIAG:  cpu time      0.2376: real time      0.2391
  RMM-DIIS:  cpu time      1.0992: real time      1.1099
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5545: real time      1.5681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1179889E-01  (-0.1226299E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9736871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0203
  1.0203

  free energy =  -0.180501258817E+04  energy without entropy=  -0.180501258817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2362: real time      0.2378
  RMM-DIIS:  cpu time      1.1410: real time      1.1499
    ORTHCH:  cpu time      0.0560: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5600: real time      1.5727

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.8884047E-03  (-0.1045698E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9736966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1932
  1.1932  1.1932

  free energy =  -0.180501347657E+04  energy without entropy=  -0.180501347657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2868: real time      0.2884
  RMM-DIIS:  cpu time      0.9972: real time      1.0048
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4649: real time      1.4754

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.2240582E-03  (-0.2274281E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9738867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0904
  1.2858  1.2858  0.6996

  free energy =  -0.180501370063E+04  energy without entropy=  -0.180501370063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2353
  RMM-DIIS:  cpu time      0.7254: real time      0.7310
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0875: real time      1.0955

 eigenvalue-minimisations  :   998
 total energy-change (2. order) :-0.2909486E-04  (-0.2945284E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9738867 magnetization 

  free energy =  -0.180501372973E+04  energy without entropy=  -0.180501372973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.01372973 eV

  energy  without entropy=    -1805.01372973  energy(sigma->0) =    -1805.01372973
 
 d Force =-0.6352293E+00[-0.725E+00,-0.545E+00]  d Energy =-0.6362372E+00 0.101E-02
 d Force =-0.3942944E+01[-0.433E+01,-0.356E+01]  d Ewald  =-0.3943496E+01 0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.767639    1.231865
  FORCE total and by dimension   21.336536    9.482549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.013730  see above
  kinetic energy EKIN   =        22.815039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  590.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198690 eV

  maximum distance moved by ions :      0.59E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   628.435
 mean temperature <T/S>/<1/S>  :   628.435

 Prediction of Wavefunctions ALPHA= 2.076 BETA=-1.086
    WAVPRE:  cpu time      0.1916: real time      0.2442
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135781.88 KBytes
  max/ min on nodes  :       6966.64       4308.84

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      9.2238: real time      9.3495


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.0531: real time      2.0686
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1777: real time      2.1940

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) : 0.7211371E+00  (-0.4934088E-01)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9944347 magnetization 

  free energy =  -0.180429256354E+04  energy without entropy=  -0.180429256354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0658
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      1.0180: real time      1.0256
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1283575E-01  (-0.1290243E-01)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9928868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.180430539929E+04  energy without entropy=  -0.180430539929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1570: real time      1.1658
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5651: real time      1.5766

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.8657845E-03  (-0.1040106E-02)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9923460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0259
  1.0259  1.0259

  free energy =  -0.180430626508E+04  energy without entropy=  -0.180430626508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0061: real time      1.0139
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4170: real time      1.4275

 eigenvalue-minimisations  :  1436
 total energy-change (2. order) :-0.1896698E-03  (-0.2223774E-03)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9927301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2879
  1.5523  1.5523  0.7590

  free energy =  -0.180430645475E+04  energy without entropy=  -0.180430645475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.7303: real time      0.7362
    ORTHCH:  cpu time      0.0636: real time      0.0639
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.0948: real time      1.1031

 eigenvalue-minimisations  :  1002
 total energy-change (2. order) :-0.3354846E-04  (-0.3715011E-04)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9927301 magnetization 

  free energy =  -0.180430648829E+04  energy without entropy=  -0.180430648829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0598
    FORLOC:  cpu time      0.0415: real time      0.0417
    FORNL :  cpu time      0.6325: real time      0.6369
    FORCOR:  cpu time      0.1104: real time      0.1108
    FORHAR:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.30648829 eV

  energy  without entropy=    -1804.30648829  energy(sigma->0) =    -1804.30648829
 
 d Force =-0.7064912E+00[-0.784E+00,-0.629E+00]  d Energy =-0.7072414E+00 0.750E-03
 d Force =-0.4037877E+01[-0.440E+01,-0.368E+01]  d Ewald  =-0.4038110E+01 0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.835069    1.317197
  FORCE total and by dimension   22.814518   10.357143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.306488  see above
  kinetic energy EKIN   =        22.110909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  572.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195579 eV

  maximum distance moved by ions :      0.59E-02

 Prediction of Wavefunctions ALPHA= 2.092 BETA=-1.100
    WAVPRE:  cpu time      0.1920: real time      0.2319
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135782.44 KBytes
  max/ min on nodes  :       6968.45       4307.82

    ORTHCH:  cpu time      0.2346: real time      0.2361
     LOOP+:  cpu time      9.1213: real time      9.2362


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.0411: real time      2.0564
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1681: real time      2.1845

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.7478293E+00  (-0.5763516E-01)
 number of electron    1199.9999773 magnetization 
 augmentation part      -32.0150129 magnetization 

  free energy =  -0.180355862544E+04  energy without entropy=  -0.180355862544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0443: real time      1.0604
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1305396E-01  (-0.1342456E-01)
 number of electron    1199.9999773 magnetization 
 augmentation part      -32.0133778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9186
  0.9186

  free energy =  -0.180357167940E+04  energy without entropy=  -0.180357167940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2496: real time      0.2625
  RMM-DIIS:  cpu time      1.1461: real time      1.1708
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5766: real time      1.6153

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) :-0.1045479E-02  (-0.1181146E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0128554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0492
  1.0492  1.0492

  free energy =  -0.180357272487E+04  energy without entropy=  -0.180357272487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.0455: real time      1.0538
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4554: real time      1.4665

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2403349E-03  (-0.2477666E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0131094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  1.2219  1.2219  0.6428

  free energy =  -0.180357296521E+04  energy without entropy=  -0.180357296521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2287: real time      0.2305
  RMM-DIIS:  cpu time      0.7377: real time      0.7432
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0936: real time      1.1016

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) :-0.3050260E-04  (-0.3128685E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -32.0131094 magnetization 

  free energy =  -0.180357299571E+04  energy without entropy=  -0.180357299571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5989: real time      0.6030
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.57299571 eV

  energy  without entropy=    -1803.57299571  energy(sigma->0) =    -1803.57299571
 
 d Force =-0.7327996E+00[-0.797E+00,-0.669E+00]  d Energy =-0.7334926E+00 0.693E-03
 d Force =-0.4028967E+01[-0.436E+01,-0.370E+01]  d Ewald  =-0.4028837E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.962459    1.401088
  FORCE total and by dimension   24.267554   11.180216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.572996  see above
  kinetic energy EKIN   =        21.380542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  553.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192454 eV

  maximum distance moved by ions :      0.59E-02

 Prediction of Wavefunctions ALPHA= 2.079 BETA=-1.085
    WAVPRE:  cpu time      0.1848: real time      0.2109
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135773.64 KBytes
  max/ min on nodes  :       6970.41       4307.91

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      9.1051: real time      9.2358


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.0018: real time      2.0167
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1259: real time      2.1417

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.7288461E+00  (-0.5914560E-01)
 number of electron    1199.9999769 magnetization 
 augmentation part      -32.0351560 magnetization 

  free energy =  -0.180284411912E+04  energy without entropy=  -0.180284411912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0850
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0192: real time      1.0265
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4559: real time      1.4671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1286803E-01  (-0.1297504E-01)
 number of electron    1199.9999769 magnetization 
 augmentation part      -32.0340892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  0.7816

  free energy =  -0.180285698715E+04  energy without entropy=  -0.180285698715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.1364: real time      1.1451
    ORTHCH:  cpu time      0.0831: real time      0.0834
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5796: real time      1.5910

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1041982E-02  (-0.1156234E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -32.0336589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0094
  1.0094  1.0094

  free energy =  -0.180285802913E+04  energy without entropy=  -0.180285802913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0037: real time      1.0114
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4157: real time      1.4258

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2223992E-03  (-0.2342717E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -32.0340177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  1.4763  1.4763  0.7361

  free energy =  -0.180285825153E+04  energy without entropy=  -0.180285825153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2315
  RMM-DIIS:  cpu time      0.7341: real time      0.7393
    ORTHCH:  cpu time      0.0892: real time      0.0896
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.1238: real time      1.1317

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.3919415E-04  (-0.3802663E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -32.0340177 magnetization 

  free energy =  -0.180285829073E+04  energy without entropy=  -0.180285829073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0625: real time      0.0628
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5792: real time      0.5827
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.85829073 eV

  energy  without entropy=    -1802.85829073  energy(sigma->0) =    -1802.85829073
 
 d Force =-0.7141289E+00[-0.766E+00,-0.662E+00]  d Energy =-0.7147050E+00 0.576E-03
 d Force =-0.3914804E+01[-0.422E+01,-0.361E+01]  d Ewald  =-0.3914322E+01-0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.065372    1.474212
  FORCE total and by dimension   25.534093   11.912105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.858291  see above
  kinetic energy EKIN   =        20.668510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  534.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189780 eV

  maximum distance moved by ions :      0.58E-02

 Prediction of Wavefunctions ALPHA= 2.053 BETA=-1.058
    WAVPRE:  cpu time      0.1928: real time      0.1996
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135773.77 KBytes
  max/ min on nodes  :       6972.09       4307.84

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.0887: real time      9.1620


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      1.9690: real time      1.9834
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0951: real time      2.1104

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.6722624E+00  (-0.4979315E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0560007 magnetization 

  free energy =  -0.180218598913E+04  energy without entropy=  -0.180218598913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0918: real time      1.0992
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0539
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5051: real time      1.5162

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1235474E-01  (-0.1258080E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0547883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8811
  0.8811

  free energy =  -0.180219834387E+04  energy without entropy=  -0.180219834387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.1512: real time      1.1595
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5600: real time      1.5709

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.1005020E-02  (-0.1120037E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0546135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  1.0199  1.0199

  free energy =  -0.180219934889E+04  energy without entropy=  -0.180219934889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0168: real time      1.0247
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4244: real time      1.4348

 eigenvalue-minimisations  :  1434
 total energy-change (2. order) :-0.2247698E-03  (-0.2309772E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0547768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0385
  1.2357  1.2357  0.6441

  free energy =  -0.180219957366E+04  energy without entropy=  -0.180219957366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2831: real time      0.2849
  RMM-DIIS:  cpu time      0.7664: real time      0.7721
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1766: real time      1.1849

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.2905638E-04  (-0.2944831E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0547768 magnetization 

  free energy =  -0.180219960272E+04  energy without entropy=  -0.180219960272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5758: real time      0.5791
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.19960272 eV

  energy  without entropy=    -1802.19960272  energy(sigma->0) =    -1802.19960272
 
 d Force =-0.6582604E+00[-0.702E+00,-0.615E+00]  d Energy =-0.6586880E+00 0.428E-03
 d Force =-0.3713549E+01[-0.400E+01,-0.342E+01]  d Ewald  =-0.3712798E+01-0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.068625    1.529438
  FORCE total and by dimension   26.490645   12.599781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.199603  see above
  kinetic energy EKIN   =        20.011683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  517.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187920 eV

  maximum distance moved by ions :      0.57E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.027
    WAVPRE:  cpu time      0.1838: real time      0.2177
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135773.89 KBytes
  max/ min on nodes  :       6971.76       4307.38

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time      9.1079: real time      9.2119


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.0079: real time      2.0222
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1299: real time      2.1450

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5902172E+00  (-0.4245260E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0749237 magnetization 

  free energy =  -0.180160935650E+04  energy without entropy=  -0.180160935650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0369: real time      1.0459
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4682

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1171240E-01  (-0.1182099E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0746706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8271
  0.8271

  free energy =  -0.180162106890E+04  energy without entropy=  -0.180162106890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0622
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2465: real time      0.2484
  RMM-DIIS:  cpu time      1.2260: real time      1.2370
    ORTHCH:  cpu time      0.1272: real time      0.1281
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7338: real time      1.7492

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.1008006E-02  (-0.1116070E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0745730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0475
  1.0475  1.0475

  free energy =  -0.180162207691E+04  energy without entropy=  -0.180162207691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0408: real time      0.0411
    EDDIAG:  cpu time      0.3182: real time      0.3203
  RMM-DIIS:  cpu time      1.0957: real time      1.1045
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6338: real time      1.6463

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2068255E-03  (-0.2117548E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0747148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2118
  1.4513  1.4513  0.7327

  free energy =  -0.180162228373E+04  energy without entropy=  -0.180162228373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2425: real time      0.2441
  RMM-DIIS:  cpu time      0.7262: real time      0.7323
    ORTHCH:  cpu time      0.0780: real time      0.0783
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.1214: real time      1.1299

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.3458608E-04  (-0.3219938E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0747148 magnetization 

  free energy =  -0.180162231832E+04  energy without entropy=  -0.180162231832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0747: real time      0.0751
    FORLOC:  cpu time      0.0417: real time      0.0421
    FORNL :  cpu time      0.6332: real time      0.6379
    FORCOR:  cpu time      0.1102: real time      0.1107
    FORHAR:  cpu time      0.0545: real time      0.0549
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.62231832 eV

  energy  without entropy=    -1801.62231832  energy(sigma->0) =    -1801.62231832
 
 d Force =-0.5770740E+00[-0.616E+00,-0.539E+00]  d Energy =-0.5772844E+00 0.210E-03
 d Force =-0.3458864E+01[-0.374E+01,-0.318E+01]  d Ewald  =-0.3457961E+01-0.902E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.902959    1.562970
  FORCE total and by dimension   27.071430   13.463330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.622318  see above
  kinetic energy EKIN   =        19.435235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  502.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187083 eV

  maximum distance moved by ions :      0.56E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.1924: real time      0.2274
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135776.27 KBytes
  max/ min on nodes  :       6973.56       4306.38

    ORTHCH:  cpu time      0.2408: real time      0.2430
     LOOP+:  cpu time      9.5322: real time      9.6436


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      2.1596: real time      2.1779
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2934: real time      2.3128

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.4970131E+00  (-0.3793324E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0935083 magnetization 

  free energy =  -0.180112527063E+04  energy without entropy=  -0.180112527063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0638
    SETDIJ:  cpu time      0.0115: real time      0.0118
    EDDIAG:  cpu time      0.2403: real time      0.2420
  RMM-DIIS:  cpu time      1.0760: real time      1.0852
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0578: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1096953E-01  (-0.1111252E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0929952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8439
  0.8439

  free energy =  -0.180113624016E+04  energy without entropy=  -0.180113624016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2483: real time      0.2502
  RMM-DIIS:  cpu time      1.2148: real time      1.2266
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6736

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.9359898E-03  (-0.1034597E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0931542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  1.0262  1.0262

  free energy =  -0.180113717615E+04  energy without entropy=  -0.180113717615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0127: real time      0.0130
    EDDIAG:  cpu time      0.2492: real time      0.2511
  RMM-DIIS:  cpu time      1.0653: real time      1.0747
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0594: real time      0.0600
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5094: real time      1.5224

 eigenvalue-minimisations  :  1418
 total energy-change (2. order) :-0.2040410E-03  (-0.2118255E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0931155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0893
  1.3104  1.3104  0.6470

  free energy =  -0.180113738019E+04  energy without entropy=  -0.180113738019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0831
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.3143: real time      0.3167
  RMM-DIIS:  cpu time      0.7427: real time      0.7494
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2124: real time      1.2225

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.2892308E-04  (-0.2777501E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -32.0931155 magnetization 

  free energy =  -0.180113740911E+04  energy without entropy=  -0.180113740911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0605: real time      0.0608
    FORLOC:  cpu time      0.0432: real time      0.0434
    FORNL :  cpu time      0.6463: real time      0.6512
    FORCOR:  cpu time      0.1120: real time      0.1125
    FORHAR:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.13740911 eV

  energy  without entropy=    -1801.13740911  energy(sigma->0) =    -1801.13740911
 
 d Force =-0.4846819E+00[-0.522E+00,-0.447E+00]  d Energy =-0.4849092E+00 0.227E-03
 d Force =-0.3190681E+01[-0.347E+01,-0.291E+01]  d Ewald  =-0.3189771E+01-0.910E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.522388    1.573974
  FORCE total and by dimension   27.262027   14.143150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.137409  see above
  kinetic energy EKIN   =        18.950402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  490.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187007 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.973
    WAVPRE:  cpu time      0.2047: real time      0.2126
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135783.56 KBytes
  max/ min on nodes  :       6975.29       4306.52

    ORTHCH:  cpu time      0.2862: real time      0.2884
     LOOP+:  cpu time      9.7064: real time      9.7984


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.1573: real time      2.1765
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0581: real time      0.0585
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2928: real time      2.3132

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4045447E+00  (-0.2833975E-01)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.1088278 magnetization 

  free energy =  -0.180073283545E+04  energy without entropy=  -0.180073283545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2514: real time      0.2532
  RMM-DIIS:  cpu time      1.0818: real time      1.0913
    ORTHCH:  cpu time      0.0588: real time      0.0595
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0595: real time      0.0598
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5286: real time      1.5420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9811672E-02  (-0.9888567E-02)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.1099300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  0.8193

  free energy =  -0.180074264712E+04  energy without entropy=  -0.180074264712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.3016: real time      0.3040
  RMM-DIIS:  cpu time      1.2199: real time      1.2308
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0591: real time      0.0597
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7169: real time      1.7318

 eigenvalue-minimisations  :  1675
 total energy-change (2. order) :-0.6968382E-03  (-0.7895565E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.1101430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0576
  1.0576  1.0576

  free energy =  -0.180074334396E+04  energy without entropy=  -0.180074334396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2503: real time      0.2523
  RMM-DIIS:  cpu time      1.0528: real time      1.0623
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4987: real time      1.5116

 eigenvalue-minimisations  :  1411
 total energy-change (2. order) :-0.1730514E-03  (-0.1720455E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.1102527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1676
  1.4130  1.4130  0.6769

  free energy =  -0.180074351701E+04  energy without entropy=  -0.180074351701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0865
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2502: real time      0.2521
  RMM-DIIS:  cpu time      0.7325: real time      0.7392
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1234: real time      1.1536

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2582220E-04  (-0.2255751E-04)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.1102527 magnetization 

  free energy =  -0.180074354284E+04  energy without entropy=  -0.180074354284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0590
    FORLOC:  cpu time      0.0428: real time      0.0429
    FORNL :  cpu time      0.6345: real time      0.6391
    FORCOR:  cpu time      0.1119: real time      0.1124
    FORHAR:  cpu time      0.0550: real time      0.0555
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.74354284 eV

  energy  without entropy=    -1800.74354284  energy(sigma->0) =    -1800.74354284
 
 d Force =-0.3937696E+00[-0.433E+00,-0.355E+00]  d Energy =-0.3938663E+00 0.967E-04
 d Force =-0.2947209E+01[-0.324E+01,-0.266E+01]  d Ewald  =-0.2946422E+01-0.786E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0810


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.887916    1.563890
  FORCE total and by dimension   27.087363   14.599247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.743543  see above
  kinetic energy EKIN   =        18.555872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  480.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187671 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.954
    WAVPRE:  cpu time      0.2014: real time      0.2083
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135786.87 KBytes
  max/ min on nodes  :       6977.44       4306.53

    ORTHCH:  cpu time      0.2428: real time      0.2445
     LOOP+:  cpu time      9.6193: real time      9.7546


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0623
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.2333: real time      2.2529
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0620: real time      0.0625
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3739: real time      2.3949

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.3233766E+00  (-0.2228513E-01)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.1242499 magnetization 

  free energy =  -0.180042014038E+04  energy without entropy=  -0.180042014038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0649
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2633: real time      0.2652
  RMM-DIIS:  cpu time      1.0726: real time      1.0802
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5305: real time      1.5413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9198134E-02  (-0.9309734E-02)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.1248436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  0.7964

  free energy =  -0.180042933851E+04  energy without entropy=  -0.180042933851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2376: real time      0.2391
  RMM-DIIS:  cpu time      1.4147: real time      1.4451
    ORTHCH:  cpu time      0.0703: real time      0.0714
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8581: real time      1.8920

 eigenvalue-minimisations  :  1695
 total energy-change (2. order) :-0.7052873E-03  (-0.8180059E-03)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.1255386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  1.0210  1.0210

  free energy =  -0.180043004380E+04  energy without entropy=  -0.180043004380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0645
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.3236: real time      0.3262
  RMM-DIIS:  cpu time      1.0407: real time      1.0480
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5490: real time      1.5610

 eigenvalue-minimisations  :  1412
 total energy-change (2. order) :-0.1651704E-03  (-0.1705338E-03)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.1252675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0932
  1.3176  1.3176  0.6445

  free energy =  -0.180043020897E+04  energy without entropy=  -0.180043020897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2572: real time      0.2586
  RMM-DIIS:  cpu time      0.7078: real time      0.7129
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.0922: real time      1.0996

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.2501012E-04  (-0.2259627E-04)
 number of electron    1199.9999788 magnetization 
 augmentation part      -32.1252675 magnetization 

  free energy =  -0.180043023398E+04  energy without entropy=  -0.180043023398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0761: real time      0.0765
    FORLOC:  cpu time      0.0441: real time      0.0442
    FORNL :  cpu time      0.7287: real time      0.7336
    FORCOR:  cpu time      0.1098: real time      0.1101
    FORHAR:  cpu time      0.0537: real time      0.0539
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43023398 eV

  energy  without entropy=    -1800.43023398  energy(sigma->0) =    -1800.43023398
 
 d Force =-0.3129419E+00[-0.354E+00,-0.272E+00]  d Energy =-0.3133089E+00 0.367E-03
 d Force =-0.2757761E+01[-0.306E+01,-0.246E+01]  d Ewald  =-0.2757196E+01-0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.978602    1.535017
  FORCE total and by dimension   26.587276   14.814613
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.430234  see above
  kinetic energy EKIN   =        18.241776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188458 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.941
    WAVPRE:  cpu time      0.2213: real time      0.2568
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135778.01 KBytes
  max/ min on nodes  :       6977.52       4305.79

    ORTHCH:  cpu time      0.2648: real time      0.2663
     LOOP+:  cpu time     10.0128: real time     10.1453


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.2006: real time      2.2166
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3367: real time      2.3537

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.2570457E+00  (-0.1743475E-01)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1367646 magnetization 

  free energy =  -0.180017316325E+04  energy without entropy=  -0.180017316325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2358: real time      0.2373
  RMM-DIIS:  cpu time      1.0281: real time      1.0351
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4485: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8345919E-02  (-0.8445327E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1386705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8401
  0.8401

  free energy =  -0.180018150917E+04  energy without entropy=  -0.180018150916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.1433: real time      1.1516
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5568: real time      1.5675

 eigenvalue-minimisations  :  1675
 total energy-change (2. order) :-0.6471537E-03  (-0.7387078E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1391770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0154
  1.0154  1.0154

  free energy =  -0.180018215632E+04  energy without entropy=  -0.180018215632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1156: real time      0.1172
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.9969: real time      1.0044
    ORTHCH:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4654: real time      1.4763

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.1518129E-03  (-0.1533259E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1394018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  1.2887  1.2887  0.6095

  free energy =  -0.180018230813E+04  energy without entropy=  -0.180018230813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8348: real time      0.8402
    ORTHCH:  cpu time      0.0701: real time      0.0704
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2082: real time      1.2160

 eigenvalue-minimisations  :   965
 total energy-change (2. order) :-0.2285153E-04  (-0.2360957E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1394018 magnetization 

  free energy =  -0.180018233098E+04  energy without entropy=  -0.180018233098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0638: real time      0.0640
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.6443: real time      0.6479
    FORCOR:  cpu time      0.1046: real time      0.1049
    FORHAR:  cpu time      0.0512: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.18233098 eV

  energy  without entropy=    -1800.18233098  energy(sigma->0) =    -1800.18233098
 
 d Force =-0.2473971E+00[-0.292E+00,-0.203E+00]  d Energy =-0.2479030E+00 0.506E-03
 d Force =-0.2639964E+01[-0.295E+01,-0.233E+01]  d Ewald  =-0.2639685E+01-0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.801399    1.490878
  FORCE total and by dimension   25.822760   14.780927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.182331  see above
  kinetic energy EKIN   =        17.993045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189286 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.928 BETA=-0.934
    WAVPRE:  cpu time      0.2074: real time      0.2143
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135772.94 KBytes
  max/ min on nodes  :       6977.79       4306.72

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      9.4701: real time      9.5434


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.1199: real time      2.1359
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2454: real time      2.2622

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.2071274E+00  (-0.1243050E-01)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1495911 magnetization 

  free energy =  -0.179997518069E+04  energy without entropy=  -0.179997518063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0904
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0167: real time      1.0240
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4573: real time      1.4673

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7377489E-02  (-0.7478380E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1506934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636

  free energy =  -0.179998255818E+04  energy without entropy=  -0.179998255813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1415: real time      1.1500
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5518: real time      1.5630

 eigenvalue-minimisations  :  1665
 total energy-change (2. order) :-0.5237106E-03  (-0.6268286E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1516348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0296
  1.0296  1.0296

  free energy =  -0.179998308189E+04  energy without entropy=  -0.179998308184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.9958: real time      1.0032
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4039: real time      1.4138

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) :-0.1252199E-03  (-0.1345105E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1512220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0962
  1.3251  1.3251  0.6384

  free energy =  -0.179998320711E+04  energy without entropy=  -0.179998320706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.6910: real time      0.6999
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0477: real time      1.0587

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.2158259E-04  (-0.1979180E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1512220 magnetization 

  free energy =  -0.179998322869E+04  energy without entropy=  -0.179998322864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5801: real time      0.5839
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98322869 eV

  energy  without entropy=    -1799.98322864  energy(sigma->0) =    -1799.98322867
 
 d Force =-0.1985102E+00[-0.246E+00,-0.151E+00]  d Energy =-0.1991023E+00 0.592E-03
 d Force =-0.2599698E+01[-0.293E+01,-0.227E+01]  d Ewald  =-0.2599718E+01 0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.361163    1.434626
  FORCE total and by dimension   24.848452   14.504126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.983229  see above
  kinetic energy EKIN   =        17.793171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  460.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190057 eV

  maximum distance moved by ions :      0.45E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   504.906
 mean temperature <T/S>/<1/S>  :   504.906

 Prediction of Wavefunctions ALPHA= 1.927 BETA=-0.933
    WAVPRE:  cpu time      0.2160: real time      0.2555
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135774.58 KBytes
  max/ min on nodes  :       6979.46       4306.62

    ORTHCH:  cpu time      0.2232: real time      0.2249
     LOOP+:  cpu time      9.0706: real time      9.1801


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.0543: real time      2.0687
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1773: real time      2.1926

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1729335E+00  (-0.9733091E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1596842 magnetization 

  free energy =  -0.179981027365E+04  energy without entropy=  -0.179981027248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0843
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2290
  RMM-DIIS:  cpu time      1.0161: real time      1.0238
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4496: real time      1.4602

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6493127E-02  (-0.6620407E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1620382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  0.8045

  free energy =  -0.179981676678E+04  energy without entropy=  -0.179981676555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2330: real time      0.2349
  RMM-DIIS:  cpu time      1.1457: real time      1.1548
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5579: real time      1.5699

 eigenvalue-minimisations  :  1677
 total energy-change (2. order) :-0.4840948E-03  (-0.5928994E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1624222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9327
  0.9327  0.9327

  free energy =  -0.179981725087E+04  energy without entropy=  -0.179981724980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.9607: real time      0.9683
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3674: real time      1.3777

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) :-0.1123127E-03  (-0.1236310E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1626467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9999
  1.2336  1.2336  0.5326

  free energy =  -0.179981736319E+04  energy without entropy=  -0.179981736200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2294
  RMM-DIIS:  cpu time      0.7218: real time      0.7273
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0788: real time      1.0864

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1206777E-04  (-0.1808146E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1626467 magnetization 

  free energy =  -0.179981737526E+04  energy without entropy=  -0.179981737414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0541
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6926: real time      0.6974
    FORCOR:  cpu time      0.1219: real time      0.1224
    FORHAR:  cpu time      0.0545: real time      0.0547
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81737526 eV

  energy  without entropy=    -1799.81737414  energy(sigma->0) =    -1799.81737470
 
 d Force =-0.1650887E+00[-0.214E+00,-0.116E+00]  d Energy =-0.1658534E+00 0.765E-03
 d Force =-0.2633382E+01[-0.297E+01,-0.230E+01]  d Ewald  =-0.2633666E+01 0.284E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.693428    1.370074
  FORCE total and by dimension   23.730381   14.008282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.817375  see above
  kinetic energy EKIN   =        17.626794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190582 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.937
    WAVPRE:  cpu time      0.2011: real time      0.2078
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135778.84 KBytes
  max/ min on nodes  :       6980.10       4307.23

    ORTHCH:  cpu time      0.2381: real time      0.2395
     LOOP+:  cpu time      9.1430: real time      9.2175


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.2241: real time      2.2395
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3526: real time      2.3689

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.1523571E+00  (-0.7314174E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1702556 magnetization 

  free energy =  -0.179966500606E+04  energy without entropy=  -0.179966499641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0266: real time      1.0343
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5744410E-02  (-0.5852075E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1711631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495

  free energy =  -0.179967075047E+04  energy without entropy=  -0.179967074074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1408: real time      1.1505
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5499: real time      1.5620

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4352817E-03  (-0.5227705E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1720116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9834
  0.9834  0.9834

  free energy =  -0.179967118575E+04  energy without entropy=  -0.179967117643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0722
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.9737: real time      0.9811
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3920: real time      1.4029

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.9865343E-04  (-0.1127802E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1715393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0400
  1.2685  1.2685  0.5830

  free energy =  -0.179967128441E+04  energy without entropy=  -0.179967127504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.6823: real time      0.6874
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0374: real time      1.0447

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1392738E-04  (-0.1593474E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1715393 magnetization 

  free energy =  -0.179967129833E+04  energy without entropy=  -0.179967128898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5792: real time      0.5824
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.67129833 eV

  energy  without entropy=    -1799.67128898  energy(sigma->0) =    -1799.67129366
 
 d Force =-0.1452266E+00[-0.196E+00,-0.946E-01]  d Energy =-0.1460769E+00 0.850E-03
 d Force =-0.2731936E+01[-0.308E+01,-0.239E+01]  d Ewald  =-0.2732432E+01 0.497E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.821731    1.300104
  FORCE total and by dimension   22.518457   13.310224
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.671298  see above
  kinetic energy EKIN   =        17.480395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190904 eV

  maximum distance moved by ions :      0.39E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.944
    WAVPRE:  cpu time      0.1923: real time      0.1990
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135775.73 KBytes
  max/ min on nodes  :       6979.39       4307.69

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      9.1106: real time      9.1994


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.1595: real time      2.1746
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2825: real time      2.2985

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.1427043E+00  (-0.5014385E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1775013 magnetization 

  free energy =  -0.179952858015E+04  energy without entropy=  -0.179952854562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1057
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2243: real time      0.2256
  RMM-DIIS:  cpu time      1.0603: real time      1.0683
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5107: real time      1.5211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4943899E-02  (-0.5042300E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1800146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  0.7722

  free energy =  -0.179953352405E+04  energy without entropy=  -0.179953347363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.1374: real time      1.1457
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5462: real time      1.5571

 eigenvalue-minimisations  :  1677
 total energy-change (2. order) :-0.3877173E-03  (-0.4828405E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1797997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565  0.7565

  free energy =  -0.179953391176E+04  energy without entropy=  -0.179953387498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      0.9726: real time      0.9798
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3793: real time      1.3891

 eigenvalue-minimisations  :  1337
 total energy-change (2. order) :-0.8908634E-04  (-0.1043101E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1804237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  1.1823  1.1823  0.4743

  free energy =  -0.179953400085E+04  energy without entropy=  -0.179953395689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.8009: real time      0.8063
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1550: real time      1.1625

 eigenvalue-minimisations  :   939
 total energy-change (2. order) :-0.4792055E-05  (-0.1684240E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1804237 magnetization 

  free energy =  -0.179953400564E+04  energy without entropy=  -0.179953396564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5864: real time      0.5900
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53400564 eV

  energy  without entropy=    -1799.53396564  energy(sigma->0) =    -1799.53398564
 
 d Force =-0.1365005E+00[-0.188E+00,-0.854E-01]  d Energy =-0.1372927E+00 0.792E-03
 d Force =-0.2883641E+01[-0.323E+01,-0.254E+01]  d Ewald  =-0.2884295E+01 0.654E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.803090    1.229679
  FORCE total and by dimension   21.298657   12.462957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.534006  see above
  kinetic energy EKIN   =        17.342880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191125 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.952
    WAVPRE:  cpu time      0.1918: real time      0.2632
    FEWALD:  cpu time      0.0068: real time      0.0139

 real space projection operators:
  total allocation   :     135778.86 KBytes
  max/ min on nodes  :       6981.12       4307.94

    ORTHCH:  cpu time      0.2478: real time      0.2498
     LOOP+:  cpu time      9.2479: real time      9.3924


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0622
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.4092: real time      2.4259
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5403: real time      2.5579

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.1421624E+00  (-0.4052505E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1850450 magnetization 

  free energy =  -0.179939183843E+04  energy without entropy=  -0.179939170592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0645
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0258: real time      1.0329
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4569

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4545444E-02  (-0.4635704E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1863568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434

  free energy =  -0.179939638387E+04  energy without entropy=  -0.179939624461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.1869: real time      1.1952
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6064: real time      1.6173

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5245849E-03  (-0.5826084E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1868062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  0.7449  0.7449

  free energy =  -0.179939690846E+04  energy without entropy=  -0.179939677791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2396: real time      0.2411
  RMM-DIIS:  cpu time      0.9287: real time      0.9353
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2981: real time      1.3069

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.8285704E-04  (-0.9608511E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1868062 magnetization 

  free energy =  -0.179939699132E+04  energy without entropy=  -0.179939685764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5792: real time      0.5826
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39699132 eV

  energy  without entropy=    -1799.39685764  energy(sigma->0) =    -1799.39692448
 
 d Force =-0.1363307E+00[-0.187E+00,-0.853E-01]  d Energy =-0.1370143E+00 0.684E-03
 d Force =-0.3076403E+01[-0.342E+01,-0.273E+01]  d Ewald  =-0.3077152E+01 0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.683629    1.162774
  FORCE total and by dimension   20.139831   11.503241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.396991  see above
  kinetic energy EKIN   =        17.205704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191287 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.960
    WAVPRE:  cpu time      0.1917: real time      0.1991
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135778.95 KBytes
  max/ min on nodes  :       6982.73       4309.17

    ORTHCH:  cpu time      0.2260: real time      0.2272
     LOOP+:  cpu time      8.2321: real time      8.2999


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6464: real time      2.6745
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0599: real time      0.0603
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.7809: real time      2.8099

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1473182E+00  (-0.3220899E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1908289 magnetization 

  free energy =  -0.179924959029E+04  energy without entropy=  -0.179924922537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0622
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2534: real time      0.2553
  RMM-DIIS:  cpu time      1.0989: real time      1.1079
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5483: real time      1.5609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3841824E-02  (-0.3873326E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1926437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408

  free energy =  -0.179925343212E+04  energy without entropy=  -0.179925300290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2538: real time      0.2554
  RMM-DIIS:  cpu time      1.2238: real time      1.2323
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6671: real time      1.6784

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.4592914E-03  (-0.5014588E-03)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1920897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268  0.6268

  free energy =  -0.179925389141E+04  energy without entropy=  -0.179925352941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2374: real time      0.2393
  RMM-DIIS:  cpu time      0.9436: real time      0.9502
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3119: real time      1.3213

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.8074619E-04  (-0.9012275E-04)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1920897 magnetization 

  free energy =  -0.179925397216E+04  energy without entropy=  -0.179925357257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5909: real time      0.5944
    FORCOR:  cpu time      0.1068: real time      0.1071
    FORHAR:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25397216 eV

  energy  without entropy=    -1799.25357257  energy(sigma->0) =    -1799.25377237
 
 d Force =-0.1422228E+00[-0.193E+00,-0.918E-01]  d Energy =-0.1430192E+00 0.796E-03
 d Force =-0.3298639E+01[-0.364E+01,-0.296E+01]  d Ewald  =-0.3299435E+01 0.795E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.508121    1.102644
  FORCE total and by dimension   19.098347   10.472705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.253972  see above
  kinetic energy EKIN   =        17.062801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191171 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.968
    WAVPRE:  cpu time      0.1933: real time      0.2360
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135779.98 KBytes
  max/ min on nodes  :       6983.30       4308.94

    ORTHCH:  cpu time      0.2421: real time      0.2437
     LOOP+:  cpu time      8.6974: real time      8.8137


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.4582: real time      2.4801
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.5946: real time      2.6176

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) : 0.1562740E+00  (-0.2545538E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1960930 magnetization 

  free energy =  -0.179909761743E+04  energy without entropy=  -0.179909677472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0873
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2532: real time      0.2549
  RMM-DIIS:  cpu time      1.0666: real time      1.0740
    ORTHCH:  cpu time      0.0575: real time      0.0580
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5365: real time      1.5479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3119999E-02  (-0.3173837E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1979898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.179910073743E+04  energy without entropy=  -0.179909967032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2401: real time      0.2417
  RMM-DIIS:  cpu time      1.1693: real time      1.1780
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5946: real time      1.6061

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.3214748E-03  (-0.3678379E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1964906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390  0.5390

  free energy =  -0.179910105890E+04  energy without entropy=  -0.179910022597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.9339: real time      0.9405
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2967: real time      1.3056

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4622228E-04  (-0.7276213E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1964906 magnetization 

  free energy =  -0.179910110512E+04  energy without entropy=  -0.179910014158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5856: real time      0.5889
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10110512 eV

  energy  without entropy=    -1799.10014158  energy(sigma->0) =    -1799.10062335
 
 d Force =-0.1521658E+00[-0.202E+00,-0.103E+00]  d Energy =-0.1528670E+00 0.701E-03
 d Force =-0.3540694E+01[-0.388E+01,-0.321E+01]  d Ewald  =-0.3541492E+01 0.798E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.317796    1.051737
  FORCE total and by dimension   18.216627    9.409181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.101105  see above
  kinetic energy EKIN   =        16.910104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191001 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.974
    WAVPRE:  cpu time      0.1953: real time      0.2019
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135786.67 KBytes
  max/ min on nodes  :       6982.42       4308.91

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.3756: real time      8.4793


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.1309: real time      3.1538
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2601: real time      3.2839

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.1682707E+00  (-0.2160622E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.2006998 magnetization 

  free energy =  -0.179893278816E+04  energy without entropy=  -0.179893091096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0865
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      1.0285: real time      1.0361
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4748: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2839389E-02  (-0.2856002E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.2008593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.179893562755E+04  energy without entropy=  -0.179893398040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.1473: real time      1.1556
    ORTHCH:  cpu time      0.0827: real time      0.0831
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5912: real time      1.6022

 eigenvalue-minimisations  :  1667
 total energy-change (2. order) :-0.3292348E-03  (-0.3438094E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.2013064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5284
  0.5284  0.5284

  free energy =  -0.179893595679E+04  energy without entropy=  -0.179893404064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      0.8838: real time      0.8904
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2488: real time      1.2578

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.5002201E-04  (-0.6702207E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.2013064 magnetization 

  free energy =  -0.179893600681E+04  energy without entropy=  -0.179893430147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0532: real time      0.0537
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.93600681 eV

  energy  without entropy=    -1798.93430147  energy(sigma->0) =    -1798.93515414
 
 d Force =-0.1644521E+00[-0.213E+00,-0.116E+00]  d Energy =-0.1650983E+00 0.646E-03
 d Force =-0.3794029E+01[-0.412E+01,-0.347E+01]  d Ewald  =-0.3794793E+01 0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.138231    1.011301
  FORCE total and by dimension   17.516249    8.332195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.936007  see above
  kinetic energy EKIN   =        16.745248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190759 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.979
    WAVPRE:  cpu time      0.1897: real time      0.2230
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135791.42 KBytes
  max/ min on nodes  :       6984.56       4309.85

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.9254: real time      9.0232


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.5025: real time      2.5199
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6274: real time      2.6458

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1807953E+00  (-0.1769182E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2042887 magnetization 

  free energy =  -0.179875516151E+04  energy without entropy=  -0.179875240721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0834
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0190: real time      1.0266
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4563: real time      1.4664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2639880E-02  (-0.2659532E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2039530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.179875780139E+04  energy without entropy=  -0.179875499856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2031: real time      1.2124
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6266

 eigenvalue-minimisations  :  1697
 total energy-change (2. order) :-0.3682637E-03  (-0.3833646E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2042675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  0.7597  0.7597

  free energy =  -0.179875816965E+04  energy without entropy=  -0.179875544221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2867: real time      0.2891
  RMM-DIIS:  cpu time      0.8649: real time      0.8714
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2788: real time      1.2885

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.5292640E-04  (-0.6071165E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2042675 magnetization 

  free energy =  -0.179875822258E+04  energy without entropy=  -0.179875542031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6218: real time      0.6251
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.75822258 eV

  energy  without entropy=    -1798.75542031  energy(sigma->0) =    -1798.75682144
 
 d Force =-0.1773963E+00[-0.224E+00,-0.130E+00]  d Energy =-0.1777842E+00 0.388E-03
 d Force =-0.4051028E+01[-0.437E+01,-0.374E+01]  d Ewald  =-0.4051721E+01 0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.011800    0.981145
  FORCE total and by dimension   16.993923    7.277774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.758223  see above
  kinetic energy EKIN   =        16.567546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190676 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
    WAVPRE:  cpu time      0.2064: real time      0.2133
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135791.69 KBytes
  max/ min on nodes  :       6984.30       4309.38

    ORTHCH:  cpu time      0.2389: real time      0.2406
     LOOP+:  cpu time      8.3893: real time      8.4568


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.7248: real time      2.7455
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8547: real time      2.8764

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1931944E+00  (-0.1972105E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2060055 magnetization 

  free energy =  -0.179856497523E+04  energy without entropy=  -0.179856153857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2364: real time      0.2378
  RMM-DIIS:  cpu time      1.0307: real time      1.0382
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4493: real time      1.4595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2489725E-02  (-0.2453431E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2088511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5038
  0.5038

  free energy =  -0.179856746496E+04  energy without entropy=  -0.179856298893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.1348: real time      1.1431
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5527: real time      1.5644

 eigenvalue-minimisations  :  1657
 total energy-change (2. order) :-0.2535177E-03  (-0.3180420E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2056322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3729
  0.4700  0.2759

  free energy =  -0.179856771848E+04  energy without entropy=  -0.179856454458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      0.8388: real time      0.8449
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1981: real time      1.2065

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1608918E-05  (-0.6153058E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2056322 magnetization 

  free energy =  -0.179856772009E+04  energy without entropy=  -0.179856397866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56772009 eV

  energy  without entropy=    -1798.56397866  energy(sigma->0) =    -1798.56584937
 
 d Force =-0.1901183E+00[-0.236E+00,-0.144E+00]  d Energy =-0.1905025E+00 0.384E-03
 d Force =-0.4305871E+01[-0.461E+01,-0.400E+01]  d Ewald  =-0.4306477E+01 0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.1016


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.955235    0.960192
  FORCE total and by dimension   16.631014    6.264159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.567720  see above
  kinetic energy EKIN   =        16.377188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190532 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time      0.1893: real time      0.2123
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135797.92 KBytes
  max/ min on nodes  :       6985.46       4311.56

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.4189: real time      8.5058


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6082: real time      2.6262
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7316: real time      2.7504

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.2050189E+00  (-0.1606554E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2102000 magnetization 

  free energy =  -0.179836269959E+04  energy without entropy=  -0.179835827185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0803
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3372: real time      0.3390
  RMM-DIIS:  cpu time      2.4025: real time      2.4134
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9394: real time      2.9532

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2383821E-02  (-0.2371744E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2095639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5025
  0.5025

  free energy =  -0.179836508341E+04  energy without entropy=  -0.179836006926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2306
  RMM-DIIS:  cpu time      1.1529: real time      1.1623
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5628: real time      1.5747

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.2939232E-03  (-0.3186764E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2089193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3462
  0.3462  0.3462

  free energy =  -0.179836537733E+04  energy without entropy=  -0.179836122109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8473: real time      0.8542
    ORTHCH:  cpu time      0.0560: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2039: real time      1.2132

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3167584E-04  (-0.6264707E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2089193 magnetization 

  free energy =  -0.179836540901E+04  energy without entropy=  -0.179836080071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5785: real time      0.5821
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.36540901 eV

  energy  without entropy=    -1798.36080071  energy(sigma->0) =    -1798.36310486
 
 d Force =-0.2019716E+00[-0.246E+00,-0.158E+00]  d Energy =-0.2023111E+00 0.339E-03
 d Force =-0.4551733E+01[-0.484E+01,-0.426E+01]  d Ewald  =-0.4552230E+01 0.497E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.988072    0.946819
  FORCE total and by dimension   16.399389    5.304724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.365409  see above
  kinetic energy EKIN   =        16.175029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190380 eV

  maximum distance moved by ions :      0.29E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   438.546
 mean temperature <T/S>/<1/S>  :   438.546

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
    WAVPRE:  cpu time      0.1956: real time      0.2076
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135807.21 KBytes
  max/ min on nodes  :       6984.55       4311.67

    ORTHCH:  cpu time      0.2307: real time      0.2321
     LOOP+:  cpu time      9.7861: real time      9.8678


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0617
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.6727: real time      2.6940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8047: real time      2.8276

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.2158908E+00  (-0.1558879E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.2093111 magnetization 

  free energy =  -0.179814948651E+04  energy without entropy=  -0.179814468686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0668
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2389: real time      0.2404
  RMM-DIIS:  cpu time      1.0384: real time      1.0462
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4595: real time      1.4763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2811421E-02  (-0.2308166E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.2173137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2827
  0.2827

  free energy =  -0.179815229793E+04  energy without entropy=  -0.179814564674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2397: real time      0.2414
  RMM-DIIS:  cpu time      1.1339: real time      1.1423
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5597: real time      1.5709

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.4131869E-03  (-0.3091918E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.2105250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2629
  0.3209  0.2049

  free energy =  -0.179815188475E+04  energy without entropy=  -0.179814711544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      0.8306: real time      0.8368
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1939: real time      1.2024

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.6063534E-04  (-0.6405242E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.2105250 magnetization 

  free energy =  -0.179815194538E+04  energy without entropy=  -0.179814679703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.15194538 eV

  energy  without entropy=    -1798.14679703  energy(sigma->0) =    -1798.14937121
 
 d Force =-0.2131665E+00[-0.257E+00,-0.169E+00]  d Energy =-0.2134636E+00 0.297E-03
 d Force =-0.4784100E+01[-0.507E+01,-0.450E+01]  d Ewald  =-0.4784475E+01 0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.122312    0.939331
  FORCE total and by dimension   16.269690    4.407120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.151945  see above
  kinetic energy EKIN   =        15.961716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190229 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
    WAVPRE:  cpu time      0.2031: real time      0.2498
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135810.13 KBytes
  max/ min on nodes  :       6985.16       4312.28

    ORTHCH:  cpu time      0.2212: real time      0.2227
     LOOP+:  cpu time      8.3720: real time      8.5051


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7815: real time      2.8020
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9047: real time      2.9261

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2266917E+00  (-0.2059605E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2145814 magnetization 

  free energy =  -0.179792519301E+04  energy without entropy=  -0.179791981725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.0209: real time      1.0286
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2847048E-02  (-0.2419856E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2127233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2609
  0.2609

  free energy =  -0.179792804006E+04  energy without entropy=  -0.179792136340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2299
  RMM-DIIS:  cpu time      1.1190: real time      1.1276
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5285: real time      1.5403

 eigenvalue-minimisations  :  1626
 total energy-change (2. order) : 0.2634573E-03  (-0.3121873E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2122524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1800
  0.2383  0.1217

  free energy =  -0.179792777660E+04  energy without entropy=  -0.179792256960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8598: real time      0.8665
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2163: real time      1.2254

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.6030010E-04  (-0.6363510E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2122524 magnetization 

  free energy =  -0.179792783690E+04  energy without entropy=  -0.179792237395E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5857
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.92783690 eV

  energy  without entropy=    -1797.92237395  energy(sigma->0) =    -1797.92510542
 
 d Force =-0.2239650E+00[-0.267E+00,-0.181E+00]  d Energy =-0.2241085E+00 0.143E-03
 d Force =-0.4997980E+01[-0.527E+01,-0.473E+01]  d Ewald  =-0.4998223E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.574434    0.936401
  FORCE total and by dimension   16.218941    4.141030
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.927837  see above
  kinetic energy EKIN   =        15.737647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190190 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
    WAVPRE:  cpu time      0.1921: real time      0.1980
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135820.07 KBytes
  max/ min on nodes  :       6985.09       4313.06

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.4281: real time      8.4976


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.5962: real time      2.6151
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7230: real time      2.7428

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.2366571E+00  (-0.2034988E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2134662 magnetization 

  free energy =  -0.179769111953E+04  energy without entropy=  -0.179768536537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0789
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0215: real time      1.0289
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4519: real time      1.4630

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2732916E-02  (-0.2455253E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2191588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2172
  0.2172

  free energy =  -0.179769385245E+04  energy without entropy=  -0.179768749674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2315
  RMM-DIIS:  cpu time      1.1672: real time      1.1754
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5763: real time      1.5871

 eigenvalue-minimisations  :  1630
 total energy-change (2. order) : 0.1730767E-03  (-0.3009321E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2157498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1099
  0.2164  0.0033

  free energy =  -0.179769367937E+04  energy without entropy=  -0.179768793731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8505: real time      0.8565
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2076: real time      1.2159

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.7351214E-04  (-0.6100467E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.2157498 magnetization 

  free energy =  -0.179769375289E+04  energy without entropy=  -0.179768799794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5792: real time      0.5825
    FORCOR:  cpu time      0.1032: real time      0.1038
    FORHAR:  cpu time      0.0501: real time      0.0512
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.69375289 eV

  energy  without entropy=    -1797.68799794  energy(sigma->0) =    -1797.69087541
 
 d Force =-0.2340870E+00[-0.276E+00,-0.192E+00]  d Energy =-0.2340840E+00-0.297E-05
 d Force =-0.5187868E+01[-0.545E+01,-0.493E+01]  d Ewald  =-0.5187980E+01 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.665069    0.937275
  FORCE total and by dimension   16.234086    4.084374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.693753  see above
  kinetic energy EKIN   =        15.503502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190251 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
    WAVPRE:  cpu time      0.1839: real time      0.2178
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135818.22 KBytes
  max/ min on nodes  :       6985.60       4312.23

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.2895: real time      8.3841


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.5524: real time      2.5703
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6779: real time      2.6967

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2459174E+00  (-0.1791379E-02)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.2210978 magnetization 

  free energy =  -0.179744776196E+04  energy without entropy=  -0.179744178496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1027
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.0208: real time      1.0285
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4836

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2519438E-02  (-0.2530671E-02)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.2151558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2317
  0.2317

  free energy =  -0.179745028140E+04  energy without entropy=  -0.179744495042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2124: real time      1.2215
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6237: real time      1.6356

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.1552658E-03  (-0.3569351E-03)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.2179160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1361
  0.1720  0.1002

  free energy =  -0.179745043667E+04  energy without entropy=  -0.179744431938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.8385: real time      0.8445
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1967: real time      1.2052

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.5262301E-04  (-0.6033412E-04)
 number of electron    1199.9999805 magnetization 
 augmentation part      -32.2179160 magnetization 

  free energy =  -0.179745048929E+04  energy without entropy=  -0.179744461820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5802: real time      0.5834
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.45048929 eV

  energy  without entropy=    -1797.44461820  energy(sigma->0) =    -1797.44755374
 
 d Force =-0.2434066E+00[-0.285E+00,-0.202E+00]  d Energy =-0.2432636E+00-0.143E-03
 d Force =-0.5348725E+01[-0.560E+01,-0.510E+01]  d Ewald  =-0.5348717E+01-0.839E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.759337    0.942298
  FORCE total and by dimension   16.321083    4.034980
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.450489  see above
  kinetic energy EKIN   =        15.260117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190372 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
    WAVPRE:  cpu time      0.1923: real time      0.1993
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135821.68 KBytes
  max/ min on nodes  :       6986.48       4314.72

    ORTHCH:  cpu time      0.2220: real time      0.2235
     LOOP+:  cpu time      8.3088: real time      8.3756


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7056: real time      2.7302
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0596: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8390: real time      2.8648

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.2536234E+00  (-0.2251622E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.2183779 magnetization 

  free energy =  -0.179719681325E+04  energy without entropy=  -0.179719038229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0881
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2541: real time      0.2561
  RMM-DIIS:  cpu time      1.0819: real time      1.0931
    ORTHCH:  cpu time      0.1047: real time      0.1062
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6027: real time      1.6184

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4104011E-02  (-0.2970571E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.2217786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2462
  0.2462

  free energy =  -0.179720091726E+04  energy without entropy=  -0.179719514073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0941
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2924: real time      0.2948
  RMM-DIIS:  cpu time      1.2327: real time      1.2456
    ORTHCH:  cpu time      0.0605: real time      0.0611
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7538: real time      1.7712

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) : 0.1593288E-02  (-0.4205766E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.2228916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3053
  0.3991  0.2115

  free energy =  -0.179719932397E+04  energy without entropy=  -0.179719324588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2553: real time      0.2575
  RMM-DIIS:  cpu time      0.9404: real time      0.9484
    ORTHCH:  cpu time      0.0597: real time      0.0603
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3304: real time      1.3418

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3157341E-04  (-0.7991834E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.2228916 magnetization 

  free energy =  -0.179719935554E+04  energy without entropy=  -0.179719364938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0598
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6406: real time      0.6452
    FORCOR:  cpu time      0.1114: real time      0.1121
    FORHAR:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19935554 eV

  energy  without entropy=    -1797.19364938  energy(sigma->0) =    -1797.19650246
 
 d Force =-0.2512062E+00[-0.292E+00,-0.210E+00]  d Energy =-0.2511337E+00-0.725E-04
 d Force =-0.5474714E+01[-0.571E+01,-0.524E+01]  d Ewald  =-0.5474587E+01-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.853800    0.950814
  FORCE total and by dimension   16.468585    3.965969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.199356  see above
  kinetic energy EKIN   =        15.009006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190349 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
    WAVPRE:  cpu time      0.1936: real time      0.2305
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135823.80 KBytes
  max/ min on nodes  :       6986.23       4314.17

    ORTHCH:  cpu time      0.2404: real time      0.2421
     LOOP+:  cpu time      8.9811: real time      9.1017


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0629
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.7281: real time      2.7531
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0599: real time      0.0605
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8658: real time      2.8925

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2593031E+00  (-0.2518373E-02)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2273048 magnetization 

  free energy =  -0.179694002085E+04  energy without entropy=  -0.179693431242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2551: real time      0.2571
  RMM-DIIS:  cpu time      1.0896: real time      1.0997
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0596: real time      0.0602
    MIXING:  cpu time      0.0012: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5415: real time      1.5569

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6315912E-02  (-0.3348034E-02)
 number of electron    1199.9999807 magnetization 
 augmentation part      -32.2305168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2066
  0.2066

  free energy =  -0.179694633677E+04  energy without entropy=  -0.179693674781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0649
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2541: real time      0.2561
  RMM-DIIS:  cpu time      1.1416: real time      1.1518
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0599: real time      0.0606
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.6081

 eigenvalue-minimisations  :  1562
 total energy-change (2. order) : 0.3560417E-02  (-0.5010736E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2168015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3327
  0.5058  0.1596

  free energy =  -0.179694277635E+04  energy without entropy=  -0.179693851886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2537: real time      0.2557
  RMM-DIIS:  cpu time      1.0987: real time      1.1088
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5482: real time      1.5615

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.1438164E-03  (-0.1367205E-03)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2255471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3155
  0.5454  0.2378  0.1633

  free energy =  -0.179694263253E+04  energy without entropy=  -0.179693595093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2509: real time      0.2529
  RMM-DIIS:  cpu time      0.7505: real time      0.7572
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1965: real time      1.2069

 eigenvalue-minimisations  :   990
 total energy-change (2. order) : 0.1457688E-03  (-0.2988309E-04)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2233040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3680
  0.5447  0.5447  0.1615  0.2210

  free energy =  -0.179694248676E+04  energy without entropy=  -0.179693688620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2698: real time      0.2717
  RMM-DIIS:  cpu time      0.7260: real time      0.7329
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1306: real time      1.1406

 eigenvalue-minimisations  :   918
 total energy-change (2. order) :-0.6635317E-05  (-0.7666680E-05)
 number of electron    1199.9999806 magnetization 
 augmentation part      -32.2233040 magnetization 

  free energy =  -0.179694249340E+04  energy without entropy=  -0.179693676947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0597: real time      0.0601
    FORLOC:  cpu time      0.0427: real time      0.0431
    FORNL :  cpu time      0.6417: real time      0.6464
    FORCOR:  cpu time      0.1105: real time      0.1109
    FORHAR:  cpu time      0.0550: real time      0.0556
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.94249340 eV

  energy  without entropy=    -1796.93676947  energy(sigma->0) =    -1796.93963143
 
 d Force =-0.2568969E+00[-0.297E+00,-0.217E+00]  d Energy =-0.2568621E+00-0.348E-04
 d Force =-0.5560704E+01[-0.579E+01,-0.534E+01]  d Ewald  =-0.5560480E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.956241    0.963248
  FORCE total and by dimension   16.683941    4.157524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.942493  see above
  kinetic energy EKIN   =        14.752303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190190 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.1945: real time      0.2389
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135820.51 KBytes
  max/ min on nodes  :       6985.23       4315.95

    ORTHCH:  cpu time      0.2450: real time      0.2471
     LOOP+:  cpu time     11.3398: real time     11.4900


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.6854: real time      2.7094
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8253: real time      2.8504

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) : 0.2619540E+00  (-0.2379676E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2268575 magnetization 

  free energy =  -0.179668053279E+04  energy without entropy=  -0.179667456733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0853
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2566: real time      0.2586
  RMM-DIIS:  cpu time      1.0942: real time      1.1038
    ORTHCH:  cpu time      0.0596: real time      0.0604
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5711: real time      1.5844

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3245971E-02  (-0.3030975E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2262256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5097
  0.5097

  free energy =  -0.179668377876E+04  energy without entropy=  -0.179667857340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2527: real time      0.2550
  RMM-DIIS:  cpu time      1.1713: real time      1.1811
    ORTHCH:  cpu time      0.0601: real time      0.0607
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6495

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.7405518E-03  (-0.4775833E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2355266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  0.9348  0.1679

  free energy =  -0.179668451931E+04  energy without entropy=  -0.179667710027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0744
    SETDIJ:  cpu time      0.0151: real time      0.0151
    EDDIAG:  cpu time      0.2536: real time      0.2556
  RMM-DIIS:  cpu time      0.9820: real time      0.9896
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4545

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) : 0.1324863E-02  (-0.1083293E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2261059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5293
  0.9019  0.5249  0.1611

  free energy =  -0.179668319445E+04  energy without entropy=  -0.179667805435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2440: real time      0.2455
  RMM-DIIS:  cpu time      0.7480: real time      0.7533
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1236: real time      1.1313

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.8038602E-04  (-0.3732123E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.2261059 magnetization 

  free energy =  -0.179668327483E+04  energy without entropy=  -0.179667730722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0539
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5995: real time      0.6029
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.68327483 eV

  energy  without entropy=    -1796.67730722  energy(sigma->0) =    -1796.68029102
 
 d Force =-0.2592112E+00[-0.298E+00,-0.220E+00]  d Energy =-0.2592186E+00 0.738E-05
 d Force =-0.5602218E+01[-0.582E+01,-0.539E+01]  d Ewald  =-0.5601905E+01-0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.069676    0.979011
  FORCE total and by dimension   16.956964    4.437433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.683275  see above
  kinetic energy EKIN   =        14.493361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189914 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.1941: real time      0.2012
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135817.34 KBytes
  max/ min on nodes  :       6984.95       4316.73

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      9.9661: real time     10.0602


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6995: real time      2.7222
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0619: real time      0.0624
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8350: real time      2.8588

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2605064E+00  (-0.2229346E-02)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.2317802 magnetization 

  free energy =  -0.179642268800E+04  energy without entropy=  -0.179641766983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0625
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2576: real time      0.2596
  RMM-DIIS:  cpu time      1.1312: real time      1.1398
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0589: real time      0.0595
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5837: real time      1.5961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3186423E-02  (-0.2837528E-02)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.2361805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3134
  0.3134

  free energy =  -0.179642587442E+04  energy without entropy=  -0.179641937671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.3325: real time      0.3362
  RMM-DIIS:  cpu time      1.1861: real time      1.1946
    ORTHCH:  cpu time      0.0581: real time      0.0583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0544: real time      0.0548
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7079: real time      1.7213

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.5323399E-04  (-0.4073153E-03)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.2289817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3292
  0.4903  0.1681

  free energy =  -0.179642592765E+04  energy without entropy=  -0.179642096380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2931: real time      0.2946
  RMM-DIIS:  cpu time      0.8478: real time      0.8538
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3235: real time      1.3321

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) : 0.1201721E-03  (-0.6937438E-04)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.2313528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3904
  0.5008  0.5008  0.1696

  free energy =  -0.179642580748E+04  energy without entropy=  -0.179642051268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      0.6796: real time      0.6843
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0428: real time      1.0500

 eigenvalue-minimisations  :   939
 total energy-change (2. order) :-0.9283031E-05  (-0.1226618E-04)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.2313528 magnetization 

  free energy =  -0.179642581677E+04  energy without entropy=  -0.179642034139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5944: real time      0.5980
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.42581677 eV

  energy  without entropy=    -1796.42034139  energy(sigma->0) =    -1796.42307908
 
 d Force =-0.2576583E+00[-0.296E+00,-0.219E+00]  d Energy =-0.2574581E+00-0.200E-03
 d Force =-0.5596173E+01[-0.580E+01,-0.539E+01]  d Ewald  =-0.5595793E+01-0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.206536    0.997211
  FORCE total and by dimension   17.272193    4.694705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.425817  see above
  kinetic energy EKIN   =        14.236034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189783 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.1942: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135820.69 KBytes
  max/ min on nodes  :       6985.55       4316.94

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      9.8511: real time      9.9351


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.5200: real time      2.5378
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6446: real time      2.6633

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.2537714E+00  (-0.2944080E-02)
 number of electron    1199.9999812 magnetization 
 augmentation part      -32.2360411 magnetization 

  free energy =  -0.179617203604E+04  energy without entropy=  -0.179616681983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0224: real time      1.0294
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3423947E-02  (-0.2780592E-02)
 number of electron    1199.9999812 magnetization 
 augmentation part      -32.2316986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1850
  0.1850

  free energy =  -0.179617545999E+04  energy without entropy=  -0.179617100804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.1583: real time      1.1682
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5700: real time      1.5823

 eigenvalue-minimisations  :  1659
 total energy-change (2. order) : 0.5131658E-03  (-0.3425750E-03)
 number of electron    1199.9999812 magnetization 
 augmentation part      -32.2364853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1106
  0.1723  0.0489

  free energy =  -0.179617494683E+04  energy without entropy=  -0.179616994997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0882
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2252: real time      0.2267
  RMM-DIIS:  cpu time      0.8279: real time      0.8339
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2088: real time      1.2180

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.8384475E-04  (-0.6017449E-04)
 number of electron    1199.9999812 magnetization 
 augmentation part      -32.2364853 magnetization 

  free energy =  -0.179617503067E+04  energy without entropy=  -0.179617007409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0697: real time      0.0700
    MIXING:  cpu time      0.0038: real time      0.0039
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.17503067 eV

  energy  without entropy=    -1796.17007409  energy(sigma->0) =    -1796.17255238
 
 d Force =-0.2511905E+00[-0.288E+00,-0.214E+00]  d Energy =-0.2507861E+00-0.404E-03
 d Force =-0.5545109E+01[-0.574E+01,-0.535E+01]  d Ewald  =-0.5544667E+01-0.442E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.374431    1.016270
  FORCE total and by dimension   17.602314    4.936170
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.175031  see above
  kinetic energy EKIN   =        13.985172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189859 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
    WAVPRE:  cpu time      0.2062: real time      0.2131
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135810.27 KBytes
  max/ min on nodes  :       6985.84       4316.41

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.2500: real time      8.3157


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.3277: real time      2.3441
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.4518: real time      2.4690

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.2423219E+00  (-0.1893354E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.2419751 magnetization 

  free energy =  -0.179593262490E+04  energy without entropy=  -0.179592771259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0117
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0535: real time      1.0610
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4697: real time      1.4801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3877549E-02  (-0.2787217E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.2449090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1647
  0.1647

  free energy =  -0.179593650245E+04  energy without entropy=  -0.179593215452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.1253: real time      1.1336
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5381: real time      1.5492

 eigenvalue-minimisations  :  1661
 total energy-change (2. order) : 0.1197518E-02  (-0.3683193E-03)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.2374954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1076
  0.1553  0.0599

  free energy =  -0.179593530493E+04  energy without entropy=  -0.179593156219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0924
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8291: real time      0.8355
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2177: real time      1.2265

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.5062946E-04  (-0.6227497E-04)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.2374954 magnetization 

  free energy =  -0.179593535556E+04  energy without entropy=  -0.179593121418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5859
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.93535556 eV

  energy  without entropy=    -1795.93121418  energy(sigma->0) =    -1795.93328487
 
 d Force =-0.2398599E+00[-0.276E+00,-0.204E+00]  d Energy =-0.2396751E+00-0.185E-03
 d Force =-0.5453621E+01[-0.564E+01,-0.526E+01]  d Ewald  =-0.5453123E+01-0.498E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.586283    1.034234
  FORCE total and by dimension   17.913456    5.177864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.935356  see above
  kinetic energy EKIN   =        13.745578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189778 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   384.705
 mean temperature <T/S>/<1/S>  :   384.705

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time      0.2240: real time      0.2416
    FEWALD:  cpu time      0.0115: real time      0.0115

 real space projection operators:
  total allocation   :     135809.15 KBytes
  max/ min on nodes  :       6986.36       4314.94

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.0586: real time      8.1343


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.4018: real time      2.4197
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5265: real time      2.5453

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.2272679E+00  (-0.1401486E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2387261 magnetization 

  free energy =  -0.179570803699E+04  energy without entropy=  -0.179570553639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0660: real time      1.0740
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4900: real time      1.5009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3061656E-02  (-0.3171706E-02)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.2494374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3156
  0.3156

  free energy =  -0.179571109865E+04  energy without entropy=  -0.179570303484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2496: real time      0.2512
  RMM-DIIS:  cpu time      1.1608: real time      1.1709
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6008: real time      1.6139

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) : 0.1102404E-02  (-0.4364137E-03)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.2476885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2945
  0.3396  0.2495

  free energy =  -0.179570999625E+04  energy without entropy=  -0.179570671384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2353: real time      0.2368
  RMM-DIIS:  cpu time      0.8919: real time      0.8988
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2574: real time      1.2667

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) : 0.9702043E-04  (-0.8169278E-04)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.2476885 magnetization 

  free energy =  -0.179570989923E+04  energy without entropy=  -0.179570653959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6456: real time      0.6506
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0492: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70989923 eV

  energy  without entropy=    -1795.70653959  energy(sigma->0) =    -1795.70821941
 
 d Force =-0.2256421E+00[-0.262E+00,-0.190E+00]  d Energy =-0.2254563E+00-0.186E-03
 d Force =-0.5331308E+01[-0.552E+01,-0.515E+01]  d Ewald  =-0.5330753E+01-0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.870320    1.049629
  FORCE total and by dimension   18.180110    5.489469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.709899  see above
  kinetic energy EKIN   =        13.520058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189841 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.1857: real time      0.2357
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135814.20 KBytes
  max/ min on nodes  :       6987.47       4313.59

    ORTHCH:  cpu time      0.2824: real time      0.2842
     LOOP+:  cpu time      8.3603: real time      8.4741


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7615: real time      2.7819
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8872: real time      2.9085

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2125155E+00  (-0.1654908E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2570614 magnetization 

  free energy =  -0.179549748079E+04  energy without entropy=  -0.179549269372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0223: real time      1.0304
    ORTHCH:  cpu time      0.0775: real time      0.0779
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4560: real time      1.4669

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2476481E-02  (-0.3443820E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2402100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5113
  0.5113

  free energy =  -0.179549995727E+04  energy without entropy=  -0.179549904434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.0818: real time      1.0897
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4892: real time      1.4997

 eigenvalue-minimisations  :  1593
 total energy-change (2. order) : 0.2681198E-03  (-0.5220466E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2542387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  0.6359  0.2002

  free energy =  -0.179549968915E+04  energy without entropy=  -0.179549675229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      0.9631: real time      0.9707
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3693: real time      1.3796

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) : 0.9985487E-03  (-0.1304898E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2484877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4584
  0.5969  0.5969  0.1814

  free energy =  -0.179549869060E+04  energy without entropy=  -0.179549560950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2319
  RMM-DIIS:  cpu time      0.7132: real time      0.7195
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0717: real time      1.0808

 eigenvalue-minimisations  :   995
 total energy-change (2. order) : 0.5665868E-05  (-0.3042782E-04)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2484877 magnetization 

  free energy =  -0.179549868493E+04  energy without entropy=  -0.179549607966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5782: real time      0.5817
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.49868493 eV

  energy  without entropy=    -1795.49607966  energy(sigma->0) =    -1795.49738230
 
 d Force =-0.2112417E+00[-0.248E+00,-0.174E+00]  d Energy =-0.2112143E+00-0.274E-04
 d Force =-0.5191694E+01[-0.538E+01,-0.501E+01]  d Ewald  =-0.5191089E+01-0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.201109    1.061159
  FORCE total and by dimension   18.379821    5.648595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.498685  see above
  kinetic energy EKIN   =        13.308767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189918 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.966
    WAVPRE:  cpu time      0.1923: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135812.96 KBytes
  max/ min on nodes  :       6988.42       4312.36

    ORTHCH:  cpu time      0.2218: real time      0.2233
     LOOP+:  cpu time      9.6293: real time      9.7315


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7947: real time      2.8151
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9265: real time      2.9479

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.2020724E+00  (-0.1516511E-02)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.2494668 magnetization 

  free energy =  -0.179529661823E+04  energy without entropy=  -0.179529495275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0717
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2685: real time      0.2700
  RMM-DIIS:  cpu time      1.0282: real time      1.0353
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4942: real time      1.5041

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930644E-02  (-0.2841283E-02)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.2587919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  0.7525

  free energy =  -0.179529854887E+04  energy without entropy=  -0.179529632280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.1362: real time      1.1443
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5485: real time      1.5590

 eigenvalue-minimisations  :  1649
 total energy-change (2. order) :-0.1087009E-02  (-0.5022372E-03)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.2487395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5819
  0.9419  0.2219

  free energy =  -0.179529963588E+04  energy without entropy=  -0.179529781806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.9119: real time      0.9182
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3252: real time      1.3341

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) : 0.1126472E-02  (-0.1067754E-03)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.2536401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.9606  0.9606  0.2185

  free energy =  -0.179529850941E+04  energy without entropy=  -0.179529662823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3064: real time      0.3079
  RMM-DIIS:  cpu time      0.7654: real time      0.7706
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2005: real time      1.2080

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) :-0.4129808E-04  (-0.4018189E-04)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.2536401 magnetization 

  free energy =  -0.179529855071E+04  energy without entropy=  -0.179529670723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.29855071 eV

  energy  without entropy=    -1795.29670723  energy(sigma->0) =    -1795.29762897
 
 d Force =-0.2003887E+00[-0.240E+00,-0.161E+00]  d Energy =-0.2001342E+00-0.255E-03
 d Force =-0.5051640E+01[-0.524E+01,-0.487E+01]  d Ewald  =-0.5050982E+01-0.657E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.632943    1.069356
  FORCE total and by dimension   18.521788    5.838324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0127

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.298551  see above
  kinetic energy EKIN   =        13.108155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190396 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.1913: real time      0.2038
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135818.68 KBytes
  max/ min on nodes  :       6989.78       4313.35

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.8628: real time      9.9577


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8409: real time      2.8611
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9667: real time      2.9879

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1985109E+00  (-0.1774263E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2582964 magnetization 

  free energy =  -0.179509999853E+04  energy without entropy=  -0.179509881043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0734: real time      1.0810
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4950: real time      1.5054

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2109916E-02  (-0.2197139E-02)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2568891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.179510210845E+04  energy without entropy=  -0.179510128682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0677
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2478: real time      0.2495
  RMM-DIIS:  cpu time      1.1807: real time      1.1897
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6403

 eigenvalue-minimisations  :  1655
 total energy-change (2. order) :-0.2833795E-03  (-0.2848881E-03)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2596378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  0.4952  0.3358

  free energy =  -0.179510239183E+04  energy without entropy=  -0.179510142386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2449: real time      0.2464
  RMM-DIIS:  cpu time      0.8217: real time      0.8277
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2008: real time      1.2093

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) : 0.1388819E-04  (-0.4891765E-04)
 number of electron    1199.9999828 magnetization 
 augmentation part      -32.2596378 magnetization 

  free energy =  -0.179510237794E+04  energy without entropy=  -0.179510143354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0533
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5882: real time      0.5915
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.10237794 eV

  energy  without entropy=    -1795.10143354  energy(sigma->0) =    -1795.10190574
 
 d Force =-0.1965208E+00[-0.239E+00,-0.154E+00]  d Energy =-0.1961728E+00-0.348E-03
 d Force =-0.4926447E+01[-0.511E+01,-0.474E+01]  d Ewald  =-0.4925769E+01-0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.175752    1.076014
  FORCE total and by dimension   18.637111    6.045609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.102378  see above
  kinetic energy EKIN   =        12.911306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191072 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.946
    WAVPRE:  cpu time      0.1947: real time      0.2016
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135813.12 KBytes
  max/ min on nodes  :       6991.38       4313.27

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      8.6442: real time      8.7169


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9363: real time      2.9580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0709: real time      3.0936

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2041653E+00  (-0.1510262E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2610472 magnetization 

  free energy =  -0.179489822650E+04  energy without entropy=  -0.179489790130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2604: real time      0.2620
  RMM-DIIS:  cpu time      1.0222: real time      1.0295
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.4986

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959097E-02  (-0.1989157E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2614855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1834
  0.1834

  free energy =  -0.179490018560E+04  energy without entropy=  -0.179489981857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.1325: real time      1.1412
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5468: real time      1.5580

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.2450865E-03  (-0.2616334E-03)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2620601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4974
  0.4974  0.4974

  free energy =  -0.179490043069E+04  energy without entropy=  -0.179490006507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.7831: real time      0.7890
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1414: real time      1.1495

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.2628170E-04  (-0.4200708E-04)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.2620601 magnetization 

  free energy =  -0.179490045697E+04  energy without entropy=  -0.179490010292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.90045697 eV

  energy  without entropy=    -1794.90010292  energy(sigma->0) =    -1794.90027994
 
 d Force =-0.2021990E+00[-0.248E+00,-0.156E+00]  d Energy =-0.2019210E+00-0.278E-03
 d Force =-0.4829664E+01[-0.502E+01,-0.464E+01]  d Ewald  =-0.4828989E+01-0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.842955    1.084192
  FORCE total and by dimension   18.778759    6.462038
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.900457  see above
  kinetic energy EKIN   =        12.708776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191681 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.942
    WAVPRE:  cpu time      0.1833: real time      0.2239
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135819.65 KBytes
  max/ min on nodes  :       6992.34       4314.48

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5806: real time      8.6839


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6676: real time      2.6864
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7924: real time      2.8121

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2199085E+00  (-0.1296821E-02)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.2639418 magnetization 

  free energy =  -0.179468052216E+04  energy without entropy=  -0.179468039555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2902: real time      0.2918
  RMM-DIIS:  cpu time      1.0195: real time      1.0268
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4906: real time      1.5007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2123311E-02  (-0.1914204E-02)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.2625031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2301
  0.2301

  free energy =  -0.179468264547E+04  energy without entropy=  -0.179468257602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0797
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.1771: real time      1.1858
    ORTHCH:  cpu time      0.0695: real time      0.0698
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6301

 eigenvalue-minimisations  :  1657
 total energy-change (2. order) : 0.1711784E-03  (-0.2616329E-03)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.2665582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1679
  0.1679  0.1679

  free energy =  -0.179468247430E+04  energy without entropy=  -0.179468237530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8031: real time      0.8092
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.1620: real time      1.1704

 eigenvalue-minimisations  :  1099
 total energy-change (2. order) :-0.3107752E-04  (-0.4367697E-04)
 number of electron    1199.9999830 magnetization 
 augmentation part      -32.2665582 magnetization 

  free energy =  -0.179468250537E+04  energy without entropy=  -0.179468240881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0530
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5800: real time      0.5832
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.68250537 eV

  energy  without entropy=    -1794.68240881  energy(sigma->0) =    -1794.68245709
 
 d Force =-0.2183791E+00[-0.268E+00,-0.168E+00]  d Energy =-0.2179516E+00-0.427E-03
 d Force =-0.4769161E+01[-0.497E+01,-0.457E+01]  d Ewald  =-0.4768527E+01-0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.628068    1.097832
  FORCE total and by dimension   19.015005    7.297961
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.682505  see above
  kinetic energy EKIN   =        12.490218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192287 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.948
    WAVPRE:  cpu time      0.1894: real time      0.1992
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135825.50 KBytes
  max/ min on nodes  :       6992.98       4315.85

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.4030: real time      8.4734


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9329: real time      2.9537
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0580: real time      3.0797

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.2438759E+00  (-0.1726182E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2697638 magnetization 

  free energy =  -0.179443859842E+04  energy without entropy=  -0.179443857508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0201: real time      1.0277
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2080160E-02  (-0.2072430E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2724751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5066
  0.5066

  free energy =  -0.179444067858E+04  energy without entropy=  -0.179444061642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0809
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      1.1014: real time      1.1099
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5343: real time      1.5457

 eigenvalue-minimisations  :  1609
 total energy-change (2. order) : 0.2196906E-04  (-0.3415066E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2666826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5461
  0.8317  0.2606

  free energy =  -0.179444065661E+04  energy without entropy=  -0.179444063638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8847: real time      0.8917
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2947: real time      1.3044

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.2174342E-03  (-0.7548070E-04)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2693374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.9349  0.9349  0.2638

  free energy =  -0.179444043917E+04  energy without entropy=  -0.179444040727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      0.7011: real time      0.7061
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0581: real time      1.0659

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1610930E-04  (-0.2211085E-04)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.2693374 magnetization 

  free energy =  -0.179444045528E+04  energy without entropy=  -0.179444042231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0571
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5858
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.44045528 eV

  energy  without entropy=    -1794.44042231  energy(sigma->0) =    -1794.44043880
 
 d Force =-0.2423807E+00[-0.295E+00,-0.190E+00]  d Energy =-0.2420501E+00-0.331E-03
 d Force =-0.4746697E+01[-0.495E+01,-0.455E+01]  d Ewald  =-0.4746146E+01-0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.518704    1.120074
  FORCE total and by dimension   19.400251    8.239872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.440455  see above
  kinetic energy EKIN   =        12.247957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192498 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.971
    WAVPRE:  cpu time      0.1848: real time      0.2231
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135814.45 KBytes
  max/ min on nodes  :       6992.46       4316.23

    ORTHCH:  cpu time      0.2243: real time      0.2258
     LOOP+:  cpu time      9.7123: real time      9.8267


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6894: real time      2.7085
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8149: real time      2.8350

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2707713E+00  (-0.1376981E-02)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.2736067 magnetization 

  free energy =  -0.179416966784E+04  energy without entropy=  -0.179416965468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0506: real time      1.0664
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4812

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1935554E-02  (-0.2058659E-02)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.2730802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  0.7623

  free energy =  -0.179417160340E+04  energy without entropy=  -0.179417159673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1300: real time      0.1307
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2427: real time      0.2442
  RMM-DIIS:  cpu time      1.1003: real time      1.1085
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6072

 eigenvalue-minimisations  :  1628
 total energy-change (2. order) :-0.2592191E-03  (-0.3129805E-03)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.2771490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.9985  0.2979

  free energy =  -0.179417186262E+04  energy without entropy=  -0.179417184399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2878: real time      0.2893
  RMM-DIIS:  cpu time      0.8888: real time      0.8955
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3571: real time      1.3665

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) : 0.2203517E-03  (-0.7321568E-04)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.2737395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8323
  1.1086  1.1086  0.2797

  free energy =  -0.179417164226E+04  energy without entropy=  -0.179417163239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2282
  RMM-DIIS:  cpu time      0.6951: real time      0.7002
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0483: real time      1.0558

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1250795E-04  (-0.2191953E-04)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.2737395 magnetization 

  free energy =  -0.179417165477E+04  energy without entropy=  -0.179417164442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0388
    FORNL :  cpu time      0.5889: real time      0.5923
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.17165477 eV

  energy  without entropy=    -1794.17164442  energy(sigma->0) =    -1794.17164960
 
 d Force =-0.2690241E+00[-0.323E+00,-0.215E+00]  d Energy =-0.2688005E+00-0.224E-03
 d Force =-0.4755656E+01[-0.496E+01,-0.456E+01]  d Ewald  =-0.4755230E+01-0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.490795    1.153337
  FORCE total and by dimension   19.976375    9.264193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.171655  see above
  kinetic energy EKIN   =        11.979482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192173 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1867: real time      0.2371
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135819.10 KBytes
  max/ min on nodes  :       6993.53       4316.52

    ORTHCH:  cpu time      0.2225: real time      0.2241
     LOOP+:  cpu time      9.6218: real time      9.7495


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7556: real time      2.7755
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8791: real time      2.8999

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2926269E+00  (-0.1778271E-02)
 number of electron    1199.9999844 magnetization 
 augmentation part      -32.2782294 magnetization 

  free energy =  -0.179387901540E+04  energy without entropy=  -0.179387901244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0211: real time      1.0283
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766886E-02  (-0.1879200E-02)
 number of electron    1199.9999844 magnetization 
 augmentation part      -32.2773255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.179388078229E+04  energy without entropy=  -0.179388077891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1723: real time      1.1817
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5805: real time      1.5932

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.2401919E-03  (-0.2717583E-03)
 number of electron    1199.9999844 magnetization 
 augmentation part      -32.2766862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166  0.6166

  free energy =  -0.179388102248E+04  energy without entropy=  -0.179388101961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      0.7690: real time      0.7749
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1221: real time      1.1306

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.3113083E-04  (-0.4212051E-04)
 number of electron    1199.9999844 magnetization 
 augmentation part      -32.2766862 magnetization 

  free energy =  -0.179388105361E+04  energy without entropy=  -0.179388105020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6231: real time      0.6266
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.88105361 eV

  energy  without entropy=    -1793.88105020  energy(sigma->0) =    -1793.88105190
 
 d Force =-0.2908004E+00[-0.343E+00,-0.239E+00]  d Energy =-0.2906012E+00-0.199E-03
 d Force =-0.4783822E+01[-0.498E+01,-0.459E+01]  d Ewald  =-0.4783531E+01-0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.465126    1.194743
  FORCE total and by dimension   20.693550   10.293071
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.881054  see above
  kinetic energy EKIN   =        11.689648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191406 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.041 BETA=-1.049
    WAVPRE:  cpu time      0.1900: real time      0.1972
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135820.05 KBytes
  max/ min on nodes  :       6994.11       4317.98

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.4089: real time      8.4767


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7582: real time      2.7789
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8818: real time      2.9036

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3015353E+00  (-0.1998900E-02)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.2811992 magnetization 

  free energy =  -0.179357948717E+04  energy without entropy=  -0.179357948645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0683: real time      1.0770
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0613: real time      0.0618
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4908: real time      1.5022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758891E-02  (-0.1790184E-02)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.2812438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3596
  0.3596

  free energy =  -0.179358124606E+04  energy without entropy=  -0.179358124528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2534: real time      0.2552
  RMM-DIIS:  cpu time      1.1666: real time      1.1755
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6231

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) :-0.2362762E-03  (-0.2514509E-03)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.2810003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  0.7762  0.7762

  free energy =  -0.179358148234E+04  energy without entropy=  -0.179358148159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0874
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2413: real time      0.2429
  RMM-DIIS:  cpu time      0.7976: real time      0.8034
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1971: real time      1.2055

 eigenvalue-minimisations  :  1087
 total energy-change (2. order) :-0.3102762E-04  (-0.4266642E-04)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.2810003 magnetization 

  free energy =  -0.179358151336E+04  energy without entropy=  -0.179358151252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6157: real time      0.6192
    FORCOR:  cpu time      0.1039: real time      0.1042
    FORHAR:  cpu time      0.0491: real time      0.0540
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.58151336 eV

  energy  without entropy=    -1793.58151252  energy(sigma->0) =    -1793.58151294
 
 d Force =-0.2995217E+00[-0.348E+00,-0.251E+00]  d Energy =-0.2995402E+00 0.185E-04
 d Force =-0.4816924E+01[-0.500E+01,-0.463E+01]  d Ewald  =-0.4816778E+01-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.373382    1.240352
  FORCE total and by dimension   21.483525   11.257663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.581513  see above
  kinetic energy EKIN   =        11.391425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190088 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   324.344
 mean temperature <T/S>/<1/S>  :   324.344

 Prediction of Wavefunctions ALPHA= 2.066 BETA=-1.073
    WAVPRE:  cpu time      0.1947: real time      0.2324
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135825.13 KBytes
  max/ min on nodes  :       6995.62       4317.36

    ORTHCH:  cpu time      0.2281: real time      0.2294
     LOOP+:  cpu time      8.5694: real time      8.6757


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6762: real time      2.6953
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8012: real time      2.8211

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.2908069E+00  (-0.1823364E-02)
 number of electron    1199.9999857 magnetization 
 augmentation part      -32.2868062 magnetization 

  free energy =  -0.179329067546E+04  energy without entropy=  -0.179329067535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0652
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.1031: real time      1.1128
    ORTHCH:  cpu time      0.0632: real time      0.0635
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0625: real time      0.0631
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5319: real time      1.5501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717283E-02  (-0.1860932E-02)
 number of electron    1199.9999857 magnetization 
 augmentation part      -32.2855445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.179329239274E+04  energy without entropy=  -0.179329239252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0651
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2621: real time      0.2642
  RMM-DIIS:  cpu time      1.2262: real time      1.2377
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6905: real time      1.7053

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) :-0.1773866E-03  (-0.2935644E-03)
 number of electron    1199.9999857 magnetization 
 augmentation part      -32.2828533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4540
  0.4540  0.4540

  free energy =  -0.179329257013E+04  energy without entropy=  -0.179329257001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0127: real time      0.0130
    EDDIAG:  cpu time      0.2570: real time      0.2587
  RMM-DIIS:  cpu time      0.8848: real time      0.8920
    ORTHCH:  cpu time      0.0599: real time      0.0607
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2775: real time      1.2882

 eigenvalue-minimisations  :  1109
 total energy-change (2. order) :-0.7849892E-05  (-0.5106226E-04)
 number of electron    1199.9999857 magnetization 
 augmentation part      -32.2828533 magnetization 

  free energy =  -0.179329257798E+04  energy without entropy=  -0.179329257783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0588: real time      0.0592
    FORLOC:  cpu time      0.0567: real time      0.0569
    FORNL :  cpu time      0.6793: real time      0.6866
    FORCOR:  cpu time      0.1123: real time      0.1128
    FORHAR:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.29257798 eV

  energy  without entropy=    -1793.29257783  energy(sigma->0) =    -1793.29257790
 
 d Force =-0.2887337E+00[-0.332E+00,-0.246E+00]  d Energy =-0.2889354E+00 0.202E-03
 d Force =-0.4841880E+01[-0.502E+01,-0.466E+01]  d Ewald  =-0.4841857E+01-0.226E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0822


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.103615    1.282597
  FORCE total and by dimension   22.215226   12.047957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.292578  see above
  kinetic energy EKIN   =        11.104086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188492 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.067 BETA=-1.073
    WAVPRE:  cpu time      0.2054: real time      0.2132
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135828.23 KBytes
  max/ min on nodes  :       6997.00       4316.98

    ORTHCH:  cpu time      0.2460: real time      0.2477
     LOOP+:  cpu time      8.8278: real time      8.9145


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0626
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      3.1306: real time      3.1594
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2687: real time      3.2988

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2576588E+00  (-0.2089803E-02)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2879062 magnetization 

  free energy =  -0.179303491132E+04  energy without entropy=  -0.179303491128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2591: real time      0.2615
  RMM-DIIS:  cpu time      1.1037: real time      1.1137
    ORTHCH:  cpu time      0.0596: real time      0.0608
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0613: real time      0.0620
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5622: real time      1.5771

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1554957E-02  (-0.1600123E-02)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2859744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.179303646627E+04  energy without entropy=  -0.179303646626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2581: real time      0.2602
  RMM-DIIS:  cpu time      1.1751: real time      1.2000
    ORTHCH:  cpu time      0.0607: real time      0.0614
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6621

 eigenvalue-minimisations  :  1613
 total energy-change (2. order) :-0.1400331E-03  (-0.2445133E-03)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2869801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.6145  0.4584

  free energy =  -0.179303660631E+04  energy without entropy=  -0.179303660628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2564: real time      0.2586
  RMM-DIIS:  cpu time      0.8607: real time      0.8685
    ORTHCH:  cpu time      0.0612: real time      0.0617
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2532: real time      1.2644

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.1750236E-04  (-0.4395653E-04)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2869801 magnetization 

  free energy =  -0.179303662381E+04  energy without entropy=  -0.179303662379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0599: real time      0.0606
    FORLOC:  cpu time      0.0435: real time      0.0436
    FORNL :  cpu time      0.6502: real time      0.6551
    FORCOR:  cpu time      0.1127: real time      0.1136
    FORHAR:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.03662381 eV

  energy  without entropy=    -1793.03662379  energy(sigma->0) =    -1793.03662380
 
 d Force =-0.2556306E+00[-0.293E+00,-0.219E+00]  d Energy =-0.2559542E+00 0.324E-03
 d Force =-0.4849298E+01[-0.502E+01,-0.468E+01]  d Ewald  =-0.4849350E+01 0.523E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0821


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.551258    1.313122
  FORCE total and by dimension   22.743933   12.563363
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.036624  see above
  kinetic energy EKIN   =        10.849645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.186979 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.050 BETA=-1.055
    WAVPRE:  cpu time      0.2551: real time      0.2626
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135832.52 KBytes
  max/ min on nodes  :       6996.98       4316.70

    ORTHCH:  cpu time      0.2474: real time      0.2492
     LOOP+:  cpu time      9.2559: real time      9.3614


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0619
    SETDIJ:  cpu time      0.0129: real time      0.0132
     EDDAV:  cpu time      3.0971: real time      3.1264
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0614: real time      0.0624
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2347: real time      3.2659

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2043579E+00  (-0.1407130E-02)
 number of electron    1199.9999865 magnetization 
 augmentation part      -32.2908009 magnetization 

  free energy =  -0.179283224842E+04  energy without entropy=  -0.179283224842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0898
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2580: real time      0.2601
  RMM-DIIS:  cpu time      1.1130: real time      1.1233
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0602: real time      0.0608
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1281243E-02  (-0.1418295E-02)
 number of electron    1199.9999865 magnetization 
 augmentation part      -32.2881084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  0.7386

  free energy =  -0.179283352967E+04  energy without entropy=  -0.179283352966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2574: real time      0.2593
  RMM-DIIS:  cpu time      1.2419: real time      1.2538
    ORTHCH:  cpu time      0.0609: real time      0.0614
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0626: real time      0.0630
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6997: real time      1.7151

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1915162E-03  (-0.2363866E-03)
 number of electron    1199.9999865 magnetization 
 augmentation part      -32.2866779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559  0.5559

  free energy =  -0.179283372118E+04  energy without entropy=  -0.179283372118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0126: real time      0.0129
    EDDIAG:  cpu time      0.3192: real time      0.3215
  RMM-DIIS:  cpu time      0.7985: real time      0.8063
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2545: real time      1.2657

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2220039E-04  (-0.3402388E-04)
 number of electron    1199.9999865 magnetization 
 augmentation part      -32.2866779 magnetization 

  free energy =  -0.179283374338E+04  energy without entropy=  -0.179283374338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0607: real time      0.0613
    FORLOC:  cpu time      0.0437: real time      0.0438
    FORNL :  cpu time      0.6439: real time      0.6480
    FORCOR:  cpu time      0.1112: real time      0.1117
    FORHAR:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.83374338 eV

  energy  without entropy=    -1792.83374338  energy(sigma->0) =    -1792.83374338
 
 d Force =-0.2027113E+00[-0.235E+00,-0.170E+00]  d Energy =-0.2028804E+00 0.169E-03
 d Force =-0.4837791E+01[-0.500E+01,-0.467E+01]  d Ewald  =-0.4837879E+01 0.879E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.640677    1.325465
  FORCE total and by dimension   22.957724   12.727450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.833743  see above
  kinetic energy EKIN   =        10.647635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.186109 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.028
    WAVPRE:  cpu time      0.1926: real time      0.2430
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135834.50 KBytes
  max/ min on nodes  :       6995.34       4317.66

    ORTHCH:  cpu time      0.2394: real time      0.2408
     LOOP+:  cpu time      9.2412: real time      9.3759


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.9113: real time      2.9321
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0403: real time      3.0623

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1388959E+00  (-0.1522939E-02)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2865858 magnetization 

  free energy =  -0.179269482527E+04  energy without entropy=  -0.179269482527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0204: real time      1.0276
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4577: real time      1.4676

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1102408E-02  (-0.1191979E-02)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2877246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  0.6027

  free energy =  -0.179269592768E+04  energy without entropy=  -0.179269592768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0994: real time      1.1076
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5117: real time      1.5225

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) :-0.1890677E-03  (-0.2088849E-03)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2877159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5044
  0.5044  0.5044

  free energy =  -0.179269611675E+04  energy without entropy=  -0.179269611675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      0.7276: real time      0.7330
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0841: real time      1.0917

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.2499700E-04  (-0.3098862E-04)
 number of electron    1199.9999864 magnetization 
 augmentation part      -32.2877159 magnetization 

  free energy =  -0.179269614175E+04  energy without entropy=  -0.179269614175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5836
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.69614175 eV

  energy  without entropy=    -1792.69614175  energy(sigma->0) =    -1792.69614175
 
 d Force =-0.1374762E+00[-0.168E+00,-0.107E+00]  d Energy =-0.1376016E+00 0.125E-03
 d Force =-0.4812336E+01[-0.497E+01,-0.465E+01]  d Ewald  =-0.4812433E+01 0.972E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.337505    1.316544
  FORCE total and by dimension   22.803210   12.507298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.696142  see above
  kinetic energy EKIN   =        10.510218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.185924 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
    WAVPRE:  cpu time      0.1919: real time      0.1991
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135837.52 KBytes
  max/ min on nodes  :       6994.50       4317.97

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.4360: real time      8.5033


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.0775: real time      3.0991
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2040: real time      3.2265

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7123364E-01  (-0.1230823E-02)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.2897282 magnetization 

  free energy =  -0.179262488311E+04  energy without entropy=  -0.179262488311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0210: real time      1.0284
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4655

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9640745E-03  (-0.1087438E-02)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.2872238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.179262584719E+04  energy without entropy=  -0.179262584719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.1588: real time      1.1691
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0539: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5728: real time      1.5921

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.1861614E-03  (-0.2045023E-03)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.2861274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  0.7693  0.7693

  free energy =  -0.179262603335E+04  energy without entropy=  -0.179262603335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0579
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.7185: real time      0.7237
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0762: real time      1.0838

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.1105958E-04  (-0.2875483E-04)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.2861274 magnetization 

  free energy =  -0.179262604441E+04  energy without entropy=  -0.179262604441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5830
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.62604441 eV

  energy  without entropy=    -1792.62604441  energy(sigma->0) =    -1792.62604441
 
 d Force =-0.6985757E-01[-0.101E+00,-0.392E-01]  d Energy =-0.7009734E-01 0.240E-03
 d Force =-0.4782033E+01[-0.495E+01,-0.462E+01]  d Ewald  =-0.4782126E+01 0.930E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.649347    1.286764
  FORCE total and by dimension   22.287414   11.909162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.626044  see above
  kinetic energy EKIN   =        10.439788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.186256 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.1921: real time      0.1989
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135831.82 KBytes
  max/ min on nodes  :       6994.24       4318.50

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6464: real time      8.7245


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8726: real time      2.8958
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0595: real time      0.0598
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0046: real time      3.0288

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1123068E-01  (-0.1423431E-02)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2841555 magnetization 

  free energy =  -0.179261480267E+04  energy without entropy=  -0.179261480267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0631
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.3199: real time      0.3219
  RMM-DIIS:  cpu time      1.0833: real time      1.0910
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1045883E-02  (-0.1124545E-02)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2849625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  0.7608

  free energy =  -0.179261584855E+04  energy without entropy=  -0.179261584855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2391: real time      0.2406
  RMM-DIIS:  cpu time      1.1691: real time      1.1775
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5933: real time      1.6042

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) :-0.2078690E-03  (-0.2334964E-03)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2849137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816  0.6816

  free energy =  -0.179261605642E+04  energy without entropy=  -0.179261605642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      0.7396: real time      0.7449
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0993: real time      1.1068

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.2160113E-04  (-0.3206578E-04)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.2849137 magnetization 

  free energy =  -0.179261607802E+04  energy without entropy=  -0.179261607802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5873: real time      0.5906
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.61607802 eV

  energy  without entropy=    -1792.61607802  energy(sigma->0) =    -1792.61607802
 
 d Force =-0.9844944E-02[-0.433E-01, 0.236E-01]  d Energy =-0.9966386E-02 0.121E-03
 d Force =-0.4754798E+01[-0.493E+01,-0.458E+01]  d Ewald  =-0.4754907E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.636361    1.241421
  FORCE total and by dimension   21.502050   10.992585
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0012

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.616078  see above
  kinetic energy EKIN   =        10.428942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187136 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.948
    WAVPRE:  cpu time      0.1880: real time      0.2216
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135825.51 KBytes
  max/ min on nodes  :       6994.00       4318.09

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.6412: real time      8.7415


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.9201: real time      2.9410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0455: real time      3.0674

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3441844E-01  (-0.1253831E-02)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.2818175 magnetization 

  free energy =  -0.179265047487E+04  energy without entropy=  -0.179265047487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0222: real time      1.0293
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1071362E-02  (-0.1102876E-02)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.2809809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803

  free energy =  -0.179265154623E+04  energy without entropy=  -0.179265154623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2307
  RMM-DIIS:  cpu time      1.1466: real time      1.1547
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5769: real time      1.5881

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.2032894E-03  (-0.2202048E-03)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.2805364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  0.8104  0.8104

  free energy =  -0.179265174952E+04  energy without entropy=  -0.179265174952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.7228: real time      0.7279
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0808: real time      1.0883

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1279432E-04  (-0.3020953E-04)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.2805364 magnetization 

  free energy =  -0.179265176231E+04  energy without entropy=  -0.179265176231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.65176231 eV

  energy  without entropy=    -1792.65176231  energy(sigma->0) =    -1792.65176231
 
 d Force = 0.3598573E-01[-0.855E-03, 0.728E-01]  d Energy = 0.3568429E-01 0.301E-03
 d Force =-0.4735576E+01[-0.492E+01,-0.455E+01]  d Ewald  =-0.4735717E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.395767    1.187220
  FORCE total and by dimension   20.563253    9.848147
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.651762  see above
  kinetic energy EKIN   =        10.463748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188015 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.937
    WAVPRE:  cpu time      0.1853: real time      0.2386
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135818.43 KBytes
  max/ min on nodes  :       6993.26       4317.77

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.4742: real time      8.5874


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7930: real time      2.8129
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9195: real time      2.9404

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6429240E-01  (-0.1017665E-02)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2752688 magnetization 

  free energy =  -0.179271604192E+04  energy without entropy=  -0.179271604192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0674
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2442: real time      0.2456
  RMM-DIIS:  cpu time      1.0369: real time      1.0441
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4651: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1033868E-02  (-0.1090583E-02)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2771104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.179271707579E+04  energy without entropy=  -0.179271707579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0140: real time      0.0281
    EDDIAG:  cpu time      0.2412: real time      0.2497
  RMM-DIIS:  cpu time      1.1364: real time      1.1453
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5637: real time      1.5962

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1677028E-03  (-0.1869665E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2775806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510  0.6510

  free energy =  -0.179271724349E+04  energy without entropy=  -0.179271724349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      0.7312: real time      0.7364
    ORTHCH:  cpu time      0.0643: real time      0.0646
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0970: real time      1.1048

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1680463E-04  (-0.2885433E-04)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2775806 magnetization 

  free energy =  -0.179271726029E+04  energy without entropy=  -0.179271726029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5971: real time      0.6005
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.71726029 eV

  energy  without entropy=    -1792.71726029  energy(sigma->0) =    -1792.71726029
 
 d Force = 0.6587900E-01[ 0.259E-01, 0.106E+00]  d Energy = 0.6549798E-01 0.381E-03
 d Force =-0.4723081E+01[-0.492E+01,-0.453E+01]  d Ewald  =-0.4723263E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.044679    1.131752
  FORCE total and by dimension   19.602515    8.597845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.717260  see above
  kinetic energy EKIN   =        10.528499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188762 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.938
    WAVPRE:  cpu time      0.1920: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135825.06 KBytes
  max/ min on nodes  :       6992.84       4317.18

    ORTHCH:  cpu time      0.2257: real time      0.2273
     LOOP+:  cpu time      8.4060: real time      8.5183


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6494: real time      2.6683
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7737: real time      2.7936

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.7979160E-01  (-0.6862695E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2730420 magnetization 

  free energy =  -0.179279703509E+04  energy without entropy=  -0.179279703509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.0212: real time      1.0287
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4310: real time      1.4411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8995985E-03  (-0.9542622E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2725082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.5824

  free energy =  -0.179279793469E+04  energy without entropy=  -0.179279793469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0998: real time      1.1088
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5101: real time      1.5217

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) :-0.1546495E-03  (-0.1696340E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2719254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  0.7566  0.7566

  free energy =  -0.179279808934E+04  energy without entropy=  -0.179279808934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.6907: real time      0.6961
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0484: real time      1.0561

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.7213479E-05  (-0.2420061E-04)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.2719254 magnetization 

  free energy =  -0.179279809655E+04  energy without entropy=  -0.179279809655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6187: real time      0.6224
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.79809655 eV

  energy  without entropy=    -1792.79809655  energy(sigma->0) =    -1792.79809655
 
 d Force = 0.8125001E-01[ 0.389E-01, 0.124E+00]  d Energy = 0.8083626E-01 0.414E-03
 d Force =-0.4711919E+01[-0.492E+01,-0.450E+01]  d Ewald  =-0.4712137E+01 0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0748


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.655608    1.079638
  FORCE total and by dimension   18.699880    7.311250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.798097  see above
  kinetic energy EKIN   =        10.608797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189299 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.949
    WAVPRE:  cpu time      0.1833: real time      0.2337
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135833.41 KBytes
  max/ min on nodes  :       6994.10       4316.58

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.1326: real time      8.2414


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7538: real time      2.7744
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8880: real time      2.9096

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.8384914E-01  (-0.8309831E-03)
 number of electron    1199.9999877 magnetization 
 augmentation part      -32.2646027 magnetization 

  free energy =  -0.179288193848E+04  energy without entropy=  -0.179288193848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0900
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2542: real time      0.2560
  RMM-DIIS:  cpu time      1.0739: real time      1.0819
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.2782: real time      0.2801
    MIXING:  cpu time      0.3722: real time      0.3742
    --------------------------------------------
      LOOP:  cpu time      2.1386: real time      2.1540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9327028E-03  (-0.1010459E-02)
 number of electron    1199.9999877 magnetization 
 augmentation part      -32.2670291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332

  free energy =  -0.179288287118E+04  energy without entropy=  -0.179288287118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2563: real time      0.2579
  RMM-DIIS:  cpu time      1.1580: real time      1.1668
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6176

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1543874E-03  (-0.1756613E-03)
 number of electron    1199.9999877 magnetization 
 augmentation part      -32.2676492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179288302557E+04  energy without entropy=  -0.179288302557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2396: real time      0.2412
  RMM-DIIS:  cpu time      0.7247: real time      0.7300
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0949: real time      1.1027

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.1206019E-04  (-0.2670645E-04)
 number of electron    1199.9999877 magnetization 
 augmentation part      -32.2676492 magnetization 

  free energy =  -0.179288303763E+04  energy without entropy=  -0.179288303763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5949: real time      0.5985
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.88303763 eV

  energy  without entropy=    -1792.88303763  energy(sigma->0) =    -1792.88303763
 
 d Force = 0.8547973E-01[ 0.420E-01, 0.129E+00]  d Energy = 0.8494108E-01 0.539E-03
 d Force =-0.4694344E+01[-0.491E+01,-0.448E+01]  d Ewald  =-0.4694569E+01 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.128040    1.034635
  FORCE total and by dimension   17.920396    6.709674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.883038  see above
  kinetic energy EKIN   =        10.693549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189489 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   274.975
 mean temperature <T/S>/<1/S>  :   274.975

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.968
    WAVPRE:  cpu time      0.1931: real time      0.2326
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135841.84 KBytes
  max/ min on nodes  :       6995.38       4317.45

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.0908: real time      9.2261


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6879: real time      2.7085
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8155: real time      2.8370

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.8119638E-01  (-0.5989403E-03)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.2622906 magnetization 

  free energy =  -0.179296422195E+04  energy without entropy=  -0.179296422195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.0221: real time      1.0294
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9185920E-03  (-0.9691115E-03)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.2615699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.179296514054E+04  energy without entropy=  -0.179296514054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.1236: real time      1.1319
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5330: real time      1.5442

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.1810348E-03  (-0.1969552E-03)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.2609107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151  0.7151

  free energy =  -0.179296532158E+04  energy without entropy=  -0.179296532157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2307
  RMM-DIIS:  cpu time      0.7053: real time      0.7103
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0630: real time      1.0703

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1254088E-04  (-0.2566430E-04)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.2609107 magnetization 

  free energy =  -0.179296533412E+04  energy without entropy=  -0.179296533412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.96533412 eV

  energy  without entropy=    -1792.96533412  energy(sigma->0) =    -1792.96533412
 
 d Force = 0.8275456E-01[ 0.393E-01, 0.126E+00]  d Energy = 0.8229649E-01 0.458E-03
 d Force =-0.4662985E+01[-0.489E+01,-0.444E+01]  d Ewald  =-0.4663198E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.874234    0.997189
  FORCE total and by dimension   17.271818    6.603536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.965334  see above
  kinetic energy EKIN   =        10.775770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189564 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1932: real time      0.1994
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135841.02 KBytes
  max/ min on nodes  :       6995.73       4319.07

    ORTHCH:  cpu time      0.2738: real time      0.2752
     LOOP+:  cpu time      8.2642: real time      8.3315


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.0139: real time      3.0344
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1383: real time      3.1598

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7432928E-01  (-0.1021275E-02)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.2538267 magnetization 

  free energy =  -0.179303965086E+04  energy without entropy=  -0.179303965086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0836
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.0204: real time      1.0277
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4638

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9996291E-03  (-0.1064749E-02)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.2558314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456

  free energy =  -0.179304065049E+04  energy without entropy=  -0.179304065048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.1370: real time      1.1455
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5482: real time      1.5595

 eigenvalue-minimisations  :  1627
 total energy-change (2. order) :-0.1716503E-03  (-0.1897588E-03)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.2562899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423  0.6423

  free energy =  -0.179304082214E+04  energy without entropy=  -0.179304082214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.7236: real time      0.7293
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0808: real time      1.0886

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.1326857E-04  (-0.2700130E-04)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.2562899 magnetization 

  free energy =  -0.179304083541E+04  energy without entropy=  -0.179304083540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5801: real time      0.5834
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.04083541 eV

  energy  without entropy=    -1793.04083540  energy(sigma->0) =    -1793.04083541
 
 d Force = 0.7598864E-01[ 0.327E-01, 0.119E+00]  d Energy = 0.7550129E-01 0.487E-03
 d Force =-0.4611526E+01[-0.484E+01,-0.438E+01]  d Ewald  =-0.4611702E+01 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.618974    0.966667
  FORCE total and by dimension   16.743163    6.508174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.040835  see above
  kinetic energy EKIN   =        10.851364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189471 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1846: real time      0.2397
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135835.97 KBytes
  max/ min on nodes  :       6996.06       4318.82

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5541: real time      8.6696


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9252: real time      2.9464
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0516: real time      3.0737

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.6539829E-01  (-0.1089389E-02)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.2510900 magnetization 

  free energy =  -0.179310622043E+04  energy without entropy=  -0.179310622042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0187: real time      1.0267
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1014645E-02  (-0.1062384E-02)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.2498162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.179310723507E+04  energy without entropy=  -0.179310723506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1544: real time      1.1643
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5912

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.1792950E-03  (-0.1925569E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.2488684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544  0.6544

  free energy =  -0.179310741437E+04  energy without entropy=  -0.179310741436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0629
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2580: real time      0.2602
  RMM-DIIS:  cpu time      1.2293: real time      1.2381
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6365

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.1460734E-04  (-0.2708001E-04)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.2488684 magnetization 

  free energy =  -0.179310742898E+04  energy without entropy=  -0.179310742896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0615: real time      0.0619
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      0.6698: real time      0.6750
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0583: real time      0.0589
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.10742898 eV

  energy  without entropy=    -1793.10742896  energy(sigma->0) =    -1793.10742897
 
 d Force = 0.6692285E-01[ 0.243E-01, 0.110E+00]  d Energy = 0.6659357E-01 0.329E-03
 d Force =-0.4536811E+01[-0.477E+01,-0.430E+01]  d Ewald  =-0.4536929E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.360376    0.941738
  FORCE total and by dimension   16.311373    6.414786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.107429  see above
  kinetic energy EKIN   =        10.917979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189450 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2018: real time      0.2493
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135837.51 KBytes
  max/ min on nodes  :       6997.73       4318.13

    ORTHCH:  cpu time      0.2536: real time      0.2552
     LOOP+:  cpu time      9.2044: real time      9.3230


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0638
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.0700: real time      3.0941
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0631: real time      0.0634
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2143: real time      3.2395

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5489239E-01  (-0.9908694E-03)
 number of electron    1199.9999905 magnetization 
 augmentation part      -32.2411498 magnetization 

  free energy =  -0.179316230676E+04  energy without entropy=  -0.179316230669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2565: real time      0.2587
  RMM-DIIS:  cpu time      1.1190: real time      1.1295
    ORTHCH:  cpu time      0.0633: real time      0.0640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0860: real time      0.0865
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6022: real time      1.6168

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9888993E-03  (-0.1084109E-02)
 number of electron    1199.9999905 magnetization 
 augmentation part      -32.2433755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.179316329566E+04  energy without entropy=  -0.179316329558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0848
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2872: real time      0.2895
  RMM-DIIS:  cpu time      1.2574: real time      1.2692
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7663: real time      1.7819

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.1874883E-03  (-0.2051954E-03)
 number of electron    1199.9999905 magnetization 
 augmentation part      -32.2442301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.179316348315E+04  energy without entropy=  -0.179316348307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2508: real time      0.2524
  RMM-DIIS:  cpu time      0.7608: real time      0.7673
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1450: real time      1.1542

 eigenvalue-minimisations  :   998
 total energy-change (2. order) :-0.4371650E-05  (-0.2748008E-04)
 number of electron    1199.9999905 magnetization 
 augmentation part      -32.2442301 magnetization 

  free energy =  -0.179316348752E+04  energy without entropy=  -0.179316348744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0406: real time      0.0407
    FORNL :  cpu time      0.6612: real time      0.6704
    FORCOR:  cpu time      0.1154: real time      0.1159
    FORHAR:  cpu time      0.0577: real time      0.0583
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.16348752 eV

  energy  without entropy=    -1793.16348744  energy(sigma->0) =    -1793.16348748
 
 d Force = 0.5640518E-01[ 0.142E-01, 0.987E-01]  d Energy = 0.5605854E-01 0.347E-03
 d Force =-0.4436791E+01[-0.467E+01,-0.420E+01]  d Ewald  =-0.4436855E+01 0.634E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.114647    0.921466
  FORCE total and by dimension   15.960254    6.337904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.163488  see above
  kinetic energy EKIN   =        10.974129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189359 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2005: real time      0.2408
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135839.09 KBytes
  max/ min on nodes  :       6998.72       4317.75

    ORTHCH:  cpu time      0.2537: real time      0.2561
     LOOP+:  cpu time      9.2285: real time      9.3515


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      3.1519: real time      3.1806
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0634: real time      0.0638
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2939: real time      3.3238

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4257249E-01  (-0.1100847E-02)
 number of electron    1199.9999904 magnetization 
 augmentation part      -32.2397802 magnetization 

  free energy =  -0.179320605564E+04  energy without entropy=  -0.179320605522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.1006
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.3358: real time      0.3389
  RMM-DIIS:  cpu time      1.1636: real time      1.1745
    ORTHCH:  cpu time      0.0624: real time      0.0631
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7357: real time      1.7559

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1124000E-02  (-0.1233205E-02)
 number of electron    1199.9999904 magnetization 
 augmentation part      -32.2377794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.179320717964E+04  energy without entropy=  -0.179320717925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.3133: real time      0.3156
  RMM-DIIS:  cpu time      1.3036: real time      1.3139
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8284

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2905832E-03  (-0.3030058E-03)
 number of electron    1199.9999904 magnetization 
 augmentation part      -32.2364836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  0.7380  0.7380

  free energy =  -0.179320747022E+04  energy without entropy=  -0.179320746983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2438: real time      0.2454
  RMM-DIIS:  cpu time      0.7692: real time      0.7754
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1473: real time      1.1560

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.1109807E-04  (-0.3392507E-04)
 number of electron    1199.9999904 magnetization 
 augmentation part      -32.2364836 magnetization 

  free energy =  -0.179320748132E+04  energy without entropy=  -0.179320748093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0770: real time      0.0774
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5982: real time      0.6017
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.20748132 eV

  energy  without entropy=    -1793.20748093  energy(sigma->0) =    -1793.20748112
 
 d Force = 0.4428416E-01[ 0.212E-02, 0.864E-01]  d Energy = 0.4399380E-01 0.290E-03
 d Force =-0.4311317E+01[-0.455E+01,-0.407E+01]  d Ewald  =-0.4311318E+01 0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.889603    0.905185
  FORCE total and by dimension   15.678266    6.280310
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.207481  see above
  kinetic energy EKIN   =        11.018200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189281 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1952: real time      0.2020
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135841.29 KBytes
  max/ min on nodes  :       6999.77       4317.79

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      9.3853: real time      9.4752


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8703: real time      2.8907
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9973: real time      3.0186

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2904661E-01  (-0.1607936E-02)
 number of electron    1199.9999907 magnetization 
 augmentation part      -32.2287544 magnetization 

  free energy =  -0.179323651684E+04  energy without entropy=  -0.179323651467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0709: real time      1.0798
    ORTHCH:  cpu time      0.1063: real time      0.1072
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5452: real time      1.5574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1057127E-02  (-0.1210590E-02)
 number of electron    1199.9999907 magnetization 
 augmentation part      -32.2310538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.179323757397E+04  energy without entropy=  -0.179323757153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2588: real time      0.2611
  RMM-DIIS:  cpu time      1.2813: real time      1.2929
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0614: real time      0.0621
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7403: real time      1.7560

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2227982E-03  (-0.2360680E-03)
 number of electron    1199.9999907 magnetization 
 augmentation part      -32.2321583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.7587  0.7587

  free energy =  -0.179323779676E+04  energy without entropy=  -0.179323779440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2593: real time      0.2614
  RMM-DIIS:  cpu time      0.8271: real time      0.8336
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2342

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.3502799E-05  (-0.3174797E-04)
 number of electron    1199.9999907 magnetization 
 augmentation part      -32.2321583 magnetization 

  free energy =  -0.179323780027E+04  energy without entropy=  -0.179323779803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0603: real time      0.0606
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6330: real time      0.6367
    FORCOR:  cpu time      0.1074: real time      0.1119
    FORHAR:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.23780027 eV

  energy  without entropy=    -1793.23779803  energy(sigma->0) =    -1793.23779915
 
 d Force = 0.3044578E-01[-0.118E-01, 0.727E-01]  d Energy = 0.3031894E-01 0.127E-03
 d Force =-0.4159908E+01[-0.440E+01,-0.392E+01]  d Ewald  =-0.4159857E+01-0.513E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.695395    0.892700
  FORCE total and by dimension   15.462013    6.244236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.237800  see above
  kinetic energy EKIN   =        11.048480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189321 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1911: real time      0.2278
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135844.12 KBytes
  max/ min on nodes  :       7002.62       4318.73

    ORTHCH:  cpu time      0.2345: real time      0.2358
     LOOP+:  cpu time      8.9396: real time      9.0503


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time      2.8511: real time      2.8715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9795: real time      3.0007

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1334869E-01  (-0.1540715E-02)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.2280182 magnetization 

  free energy =  -0.179325114545E+04  energy without entropy=  -0.179325113382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1075
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0231: real time      1.0302
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4905

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1150875E-02  (-0.1248916E-02)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.2261841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906

  free energy =  -0.179325229633E+04  energy without entropy=  -0.179325228558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.1711: real time      1.1796
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5829: real time      1.5939

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2435095E-03  (-0.2511577E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.2249302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179325253984E+04  energy without entropy=  -0.179325252905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.7987: real time      0.8043
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1552: real time      1.1632

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.1752224E-04  (-0.3499250E-04)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.2249302 magnetization 

  free energy =  -0.179325255736E+04  energy without entropy=  -0.179325254654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.25255736 eV

  energy  without entropy=    -1793.25254654  energy(sigma->0) =    -1793.25255195
 
 d Force = 0.1487259E-01[-0.277E-01, 0.574E-01]  d Energy = 0.1475709E-01 0.116E-03
 d Force =-0.3981881E+01[-0.422E+01,-0.374E+01]  d Ewald  =-0.3981800E+01-0.814E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.541697    0.884230
  FORCE total and by dimension   15.315306    6.232805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.252557  see above
  kinetic energy EKIN   =        11.063250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189308 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.001
    WAVPRE:  cpu time      0.1934: real time      0.2000
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135842.68 KBytes
  max/ min on nodes  :       7002.80       4320.35

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5405: real time      8.6079


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9997: real time      3.0203
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1230: real time      3.1444

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3140497E-02  (-0.1138688E-02)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.2178285 magnetization 

  free energy =  -0.179324939934E+04  energy without entropy=  -0.179324935202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0814
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0241: real time      1.0317
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1048755E-02  (-0.1168398E-02)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.2198830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.179325044809E+04  energy without entropy=  -0.179325039775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.2483: real time      1.2573
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6637: real time      1.6754

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.2414489E-03  (-0.2533028E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.2209629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332  0.7332

  free energy =  -0.179325068954E+04  energy without entropy=  -0.179325064057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2885: real time      0.2905
  RMM-DIIS:  cpu time      0.7478: real time      0.7532
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1651: real time      1.1733

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) :-0.5751499E-05  (-0.3128548E-04)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.2209629 magnetization 

  free energy =  -0.179325069529E+04  energy without entropy=  -0.179325064784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5870
    FORCOR:  cpu time      0.1261: real time      0.1290
    FORHAR:  cpu time      0.0623: real time      0.0625
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.25069529 eV

  energy  without entropy=    -1793.25064784  energy(sigma->0) =    -1793.25067157
 
 d Force =-0.1820051E-02[-0.444E-01, 0.407E-01]  d Energy =-0.1862064E-02 0.420E-04
 d Force =-0.3775036E+01[-0.402E+01,-0.353E+01]  d Ewald  =-0.3774936E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.428613    0.879882
  FORCE total and by dimension   15.240009    6.238143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.250695  see above
  kinetic energy EKIN   =        11.061410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189286 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.5009: real time      0.5373
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135853.98 KBytes
  max/ min on nodes  :       7003.89       4320.26

    ORTHCH:  cpu time      0.2539: real time      0.2556
     LOOP+:  cpu time      9.1298: real time      9.2347


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time      3.1832: real time      3.2074
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.3215: real time      3.3471

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.2002280E-01  (-0.1720784E-02)
 number of electron    1199.9999928 magnetization 
 augmentation part      -32.2177636 magnetization 

  free energy =  -0.179323066674E+04  energy without entropy=  -0.179323049310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0906
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2392: real time      0.2407
  RMM-DIIS:  cpu time      1.0373: real time      1.0451
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4894: real time      1.5001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1058116E-02  (-0.1142549E-02)
 number of electron    1199.9999928 magnetization 
 augmentation part      -32.2157762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.179323172485E+04  energy without entropy=  -0.179323156454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.1780: real time      1.1866
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5937: real time      1.6049

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.2273484E-03  (-0.2370438E-03)
 number of electron    1199.9999928 magnetization 
 augmentation part      -32.2145236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546  0.7546

  free energy =  -0.179323195220E+04  energy without entropy=  -0.179323179028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.7444: real time      0.7499
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1042: real time      1.1120

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) :-0.1105164E-04  (-0.3064801E-04)
 number of electron    1199.9999928 magnetization 
 augmentation part      -32.2145236 magnetization 

  free energy =  -0.179323196325E+04  energy without entropy=  -0.179323180103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6286: real time      0.6325
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.23196325 eV

  energy  without entropy=    -1793.23180103  energy(sigma->0) =    -1793.23188214
 
 d Force =-0.1859312E-01[-0.611E-01, 0.239E-01]  d Energy =-0.1873204E-01 0.139E-03
 d Force =-0.3536760E+01[-0.378E+01,-0.330E+01]  d Ewald  =-0.3536644E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.361880    0.879808
  FORCE total and by dimension   15.238720    6.259726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.231963  see above
  kinetic energy EKIN   =        11.042890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189073 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1916: real time      0.1985
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135860.73 KBytes
  max/ min on nodes  :       7007.34       4319.73

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.8982: real time      8.9714


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9019: real time      2.9222
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0275: real time      3.0487

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3541826E-01  (-0.1366140E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.2091137 magnetization 

  free energy =  -0.179319653394E+04  energy without entropy=  -0.179319607231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0233: real time      1.0305
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1027641E-02  (-0.1111781E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.2107404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.179319756158E+04  energy without entropy=  -0.179319708278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.1931: real time      1.2025
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6184

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.2144513E-03  (-0.2260188E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.2115934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  0.7402  0.7402

  free energy =  -0.179319777603E+04  energy without entropy=  -0.179319731055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.7336: real time      0.7389
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0930: real time      1.1005

 eigenvalue-minimisations  :  1019
 total energy-change (2. order) :-0.7488306E-05  (-0.2933048E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.2115934 magnetization 

  free energy =  -0.179319778352E+04  energy without entropy=  -0.179319732539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5882: real time      0.5919
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.19778352 eV

  energy  without entropy=    -1793.19732539  energy(sigma->0) =    -1793.19755446
 
 d Force =-0.3419412E-01[-0.762E-01, 0.778E-02]  d Energy =-0.3417973E-01-0.144E-04
 d Force =-0.3263818E+01[-0.350E+01,-0.303E+01]  d Ewald  =-0.3263705E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.341075    0.883945
  FORCE total and by dimension   15.310381    6.293991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.197784  see above
  kinetic energy EKIN   =        11.008871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188913 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   283.998
 mean temperature <T/S>/<1/S>  :   283.998

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1889: real time      0.2538
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135859.58 KBytes
  max/ min on nodes  :       7009.06       4318.73

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5080: real time      8.6345


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8483: real time      2.8702
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9854: real time      3.0084

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4828403E-01  (-0.1002005E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.2097352 magnetization 

  free energy =  -0.179314949201E+04  energy without entropy=  -0.179314845649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0904
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2656: real time      0.2674
  RMM-DIIS:  cpu time      1.1009: real time      1.1091
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5895: real time      1.6009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1040988E-02  (-0.1105109E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.2075984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.179315053299E+04  energy without entropy=  -0.179314957319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2487: real time      0.2504
  RMM-DIIS:  cpu time      1.2317: real time      1.2419
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6689: real time      1.6820

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.2556170E-03  (-0.2665612E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.2063843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585  0.6585

  free energy =  -0.179315078861E+04  energy without entropy=  -0.179314980145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      0.7568: real time      0.7624
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1212: real time      1.1292

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) :-0.1335784E-04  (-0.2996489E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.2063843 magnetization 

  free energy =  -0.179315080197E+04  energy without entropy=  -0.179314982639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5957: real time      0.5990
    FORCOR:  cpu time      0.1041: real time      0.1046
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.15080197 eV

  energy  without entropy=    -1793.14982639  energy(sigma->0) =    -1793.15031418
 
 d Force =-0.4705538E-01[-0.882E-01,-0.591E-02]  d Energy =-0.4698155E-01-0.738E-04
 d Force =-0.2953160E+01[-0.319E+01,-0.272E+01]  d Ewald  =-0.2953039E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.357530    0.891363
  FORCE total and by dimension   15.438867    6.332948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.150802  see above
  kinetic energy EKIN   =        10.962076
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188726 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.1883: real time      0.2233
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135863.79 KBytes
  max/ min on nodes  :       7007.55       4316.59

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.7287: real time      8.8284


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9806: real time      3.0021
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1052: real time      3.1281

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5698164E-01  (-0.1475923E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.2025397 magnetization 

  free energy =  -0.179309380698E+04  energy without entropy=  -0.179309210137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0650
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.0235: real time      1.0306
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1073991E-02  (-0.1154065E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.2043965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226

  free energy =  -0.179309488097E+04  energy without entropy=  -0.179309297469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2109: real time      1.2193
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6364

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2342866E-03  (-0.2456146E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.2048652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149  0.6149

  free energy =  -0.179309511525E+04  energy without entropy=  -0.179309334428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.7404: real time      0.7457
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0998: real time      1.1075

 eigenvalue-minimisations  :  1018
 total energy-change (2. order) :-0.1384794E-04  (-0.2990978E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.2048652 magnetization 

  free energy =  -0.179309512910E+04  energy without entropy=  -0.179309331095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.09512910 eV

  energy  without entropy=    -1793.09331095  energy(sigma->0) =    -1793.09422002
 
 d Force =-0.5574706E-01[-0.956E-01,-0.159E-01]  d Energy =-0.5567287E-01-0.742E-04
 d Force =-0.2602502E+01[-0.283E+01,-0.237E+01]  d Ewald  =-0.2602374E+01-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.394897    0.900909
  FORCE total and by dimension   15.604207    6.364255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.095129  see above
  kinetic energy EKIN   =        10.906651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188478 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.1949: real time      0.2014
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135858.58 KBytes
  max/ min on nodes  :       7006.96       4315.81

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6203: real time      8.6933


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.9172: real time      2.9375
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0425: real time      3.0636

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6039000E-01  (-0.1503135E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.2045721 magnetization 

  free energy =  -0.179303472525E+04  energy without entropy=  -0.179303202431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0211: real time      1.0281
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1062904E-02  (-0.1148411E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.2022484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.179303578816E+04  energy without entropy=  -0.179303315066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2317
  RMM-DIIS:  cpu time      1.2106: real time      1.2191
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6341

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.2217159E-03  (-0.2324590E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.2009784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762  0.6762

  free energy =  -0.179303600987E+04  energy without entropy=  -0.179303327249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.7385: real time      0.7437
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0943: real time      1.1018

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) :-0.1197501E-04  (-0.2989763E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.2009784 magnetization 

  free energy =  -0.179303602185E+04  energy without entropy=  -0.179303336862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.03602185 eV

  energy  without entropy=    -1793.03336862  energy(sigma->0) =    -1793.03469523
 
 d Force =-0.5918240E-01[-0.976E-01,-0.207E-01]  d Energy =-0.5910725E-01-0.751E-04
 d Force =-0.2211389E+01[-0.244E+01,-0.199E+01]  d Ewald  =-0.2211245E+01-0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.428249    0.910942
  FORCE total and by dimension   15.777982    6.370044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.036022  see above
  kinetic energy EKIN   =        10.847812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188210 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.1877: real time      0.2031
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135852.03 KBytes
  max/ min on nodes  :       7007.65       4314.83

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5264: real time      8.6330


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9277: real time      2.9477
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0521: real time      3.0730

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5830048E-01  (-0.1271088E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1969738 magnetization 

  free energy =  -0.179297770939E+04  energy without entropy=  -0.179297413207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0901
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.0235: real time      1.0308
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4726

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1083402E-02  (-0.1188591E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.2002942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072

  free energy =  -0.179297879279E+04  energy without entropy=  -0.179297458871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2395: real time      1.2493
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6620

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.2368599E-03  (-0.2551535E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1999877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4474
  0.4474  0.4474

  free energy =  -0.179297902965E+04  energy without entropy=  -0.179297548314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2392
  RMM-DIIS:  cpu time      0.7303: real time      0.7356
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0887: real time      1.1043

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1214472E-04  (-0.3086900E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1999877 magnetization 

  free energy =  -0.179297904180E+04  energy without entropy=  -0.179297521378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.97904180 eV

  energy  without entropy=    -1792.97521378  energy(sigma->0) =    -1792.97712779
 
 d Force =-0.5704867E-01[-0.941E-01,-0.200E-01]  d Energy =-0.5698005E-01-0.686E-04
 d Force =-0.1782096E+01[-0.200E+01,-0.156E+01]  d Ewald  =-0.1781930E+01-0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.436749    0.920066
  FORCE total and by dimension   15.936004    6.337933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.979042  see above
  kinetic energy EKIN   =        10.791089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187953 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.1920: real time      0.1988
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135861.27 KBytes
  max/ min on nodes  :       7008.07       4314.95

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5995: real time      8.6765


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7151: real time      2.7344
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8406: real time      2.8610

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5124933E-01  (-0.1579042E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.2013061 magnetization 

  free energy =  -0.179292778032E+04  energy without entropy=  -0.179292302448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0858
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0727: real time      1.0867
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5092: real time      1.5260

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1277086E-02  (-0.1414148E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1986829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.179292905740E+04  energy without entropy=  -0.179292437052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0880
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2636: real time      0.2652
  RMM-DIIS:  cpu time      1.2776: real time      1.2873
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7492: real time      1.7618

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3109095E-03  (-0.3208861E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1973316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655  0.6655

  free energy =  -0.179292936831E+04  energy without entropy=  -0.179292447376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.7752: real time      0.7815
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1322: real time      1.1408

 eigenvalue-minimisations  :  1057
 total energy-change (2. order) :-0.1522514E-04  (-0.3779482E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1973316 magnetization 

  free energy =  -0.179292938354E+04  energy without entropy=  -0.179292475585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5815: real time      0.5848
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.92938354 eV

  energy  without entropy=    -1792.92475585  energy(sigma->0) =    -1792.92706969
 
 d Force =-0.4967685E-01[-0.855E-01,-0.138E-01]  d Energy =-0.4965826E-01-0.186E-04
 d Force =-0.1318178E+01[-0.153E+01,-0.110E+01]  d Ewald  =-0.1317979E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.403880    0.926971
  FORCE total and by dimension   16.055603    6.260087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.929384  see above
  kinetic energy EKIN   =        10.741682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187702 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.1914: real time      0.1995
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135860.64 KBytes
  max/ min on nodes  :       7008.34       4315.37

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5753: real time      8.6523


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7811: real time      2.8020
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9058: real time      2.9278

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3945260E-01  (-0.1843748E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1935356 magnetization 

  free energy =  -0.179288991571E+04  energy without entropy=  -0.179288434083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0954
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0203: real time      1.0278
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4686: real time      1.4789

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1227475E-02  (-0.1402225E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1978513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.179289114318E+04  energy without entropy=  -0.179288463256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.1869: real time      1.1958
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5964: real time      1.6081

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.2782937E-03  (-0.2919184E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1961922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  0.5100  0.3354

  free energy =  -0.179289142148E+04  energy without entropy=  -0.179288626751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8164: real time      0.8223
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.1715: real time      1.1797

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) : 0.4879912E-05  (-0.3944331E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1961922 magnetization 

  free energy =  -0.179289141660E+04  energy without entropy=  -0.179288555030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1041: real time      0.1067
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.89141660 eV

  energy  without entropy=    -1792.88555030  energy(sigma->0) =    -1792.88848345
 
 d Force =-0.3804508E-01[-0.730E-01,-0.308E-02]  d Energy =-0.3796694E-01-0.781E-04
 d Force =-0.8261948E+00[-0.104E+01,-0.611E+00]  d Ewald  =-0.8259494E+00-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.306254    0.930670
  FORCE total and by dimension   16.119681    6.120216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.891417  see above
  kinetic energy EKIN   =        10.703821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187596 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
    WAVPRE:  cpu time      0.1843: real time      0.2210
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135868.37 KBytes
  max/ min on nodes  :       7009.80       4314.55

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.4757: real time      8.5960


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9084: real time      2.9288
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0335: real time      3.0547

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2503620E-01  (-0.1973046E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1994309 magnetization 

  free energy =  -0.179286638528E+04  energy without entropy=  -0.179285958581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0203: real time      1.0281
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1249657E-02  (-0.1447607E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1957262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.179286763493E+04  energy without entropy=  -0.179286138503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.2568: real time      1.2684
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0629: real time      0.0632
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6817: real time      1.6960

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2880483E-03  (-0.2987308E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1961166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4339
  0.5138  0.3540

  free energy =  -0.179286792298E+04  energy without entropy=  -0.179286058746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0625
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2583: real time      0.2603
  RMM-DIIS:  cpu time      0.8621: real time      0.8696
    ORTHCH:  cpu time      0.0624: real time      0.0631
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2593: real time      1.2704

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.3343928E-05  (-0.3755401E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1961166 magnetization 

  free energy =  -0.179286792633E+04  energy without entropy=  -0.179286136414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0447: real time      0.0449
    FORNL :  cpu time      0.6681: real time      0.6733
    FORCOR:  cpu time      0.1140: real time      0.1145
    FORHAR:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.86792633 eV

  energy  without entropy=    -1792.86136414  energy(sigma->0) =    -1792.86464523
 
 d Force =-0.2353758E-01[-0.580E-01, 0.109E-01]  d Energy =-0.2349027E-01-0.473E-04
 d Force =-0.3131575E+00[-0.529E+00,-0.977E-01]  d Ewald  =-0.3128692E+00-0.288E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0840


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.140242    0.930868
  FORCE total and by dimension   16.123106    5.918601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.867926  see above
  kinetic energy EKIN   =        10.680370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187556 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.012
    WAVPRE:  cpu time      0.2073: real time      0.2152
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135872.26 KBytes
  max/ min on nodes  :       7010.74       4314.76

    ORTHCH:  cpu time      0.2535: real time      0.2554
     LOOP+:  cpu time      8.9268: real time      9.0066


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0616
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.1437: real time      3.1728
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2848: real time      3.3153

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.9228728E-02  (-0.1990873E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1897545 magnetization 

  free energy =  -0.179285869425E+04  energy without entropy=  -0.179285159863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0820
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2620: real time      0.2640
  RMM-DIIS:  cpu time      1.1289: real time      1.1390
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0625: real time      0.0629
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1330060E-02  (-0.1649433E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1955854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.179286002431E+04  energy without entropy=  -0.179285170298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0136: real time      0.0140
    EDDIAG:  cpu time      0.2589: real time      0.2608
  RMM-DIIS:  cpu time      1.3162: real time      1.3279
    ORTHCH:  cpu time      0.0617: real time      0.0624
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0636: real time      0.0640
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7791: real time      1.7946

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3418926E-03  (-0.3431402E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1929055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  0.5861  0.2756

  free energy =  -0.179286036621E+04  energy without entropy=  -0.179285405012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0130: real time      0.0134
    EDDIAG:  cpu time      0.2673: real time      0.2693
  RMM-DIIS:  cpu time      0.8858: real time      0.8979
    ORTHCH:  cpu time      0.0854: real time      0.0908
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3183: real time      1.3387

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) : 0.4468552E-04  (-0.4523311E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1929055 magnetization 

  free energy =  -0.179286032152E+04  energy without entropy=  -0.179285279295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0654: real time      0.0658
    FORLOC:  cpu time      0.0449: real time      0.0450
    FORNL :  cpu time      0.7409: real time      0.7507
    FORCOR:  cpu time      0.1157: real time      0.1165
    FORHAR:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.86032152 eV

  energy  without entropy=    -1792.85279295  energy(sigma->0) =    -1792.85655723
 
 d Force =-0.7692291E-02[-0.420E-01, 0.266E-01]  d Energy =-0.7604805E-02-0.875E-04
 d Force = 0.2124186E+00[-0.524E-02, 0.430E+00]  d Ewald  = 0.2127499E+00-0.331E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.900136    0.927774
  FORCE total and by dimension   16.069525    5.652846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.860322  see above
  kinetic energy EKIN   =        10.672673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187649 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2015: real time      0.2478
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135873.02 KBytes
  max/ min on nodes  :       7013.09       4313.41

    ORTHCH:  cpu time      0.2562: real time      0.2581
     LOOP+:  cpu time      9.5936: real time      9.7384


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0132: real time      0.0135
     EDDAV:  cpu time      3.1567: real time      3.1853
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0811: real time      0.0819
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.3170: real time      3.3474

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6128587E-02  (-0.1782083E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1976049 magnetization 

  free energy =  -0.179286649479E+04  energy without entropy=  -0.179285801555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0693
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2609: real time      0.2633
  RMM-DIIS:  cpu time      1.1365: real time      1.1464
    ORTHCH:  cpu time      0.0599: real time      0.0607
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0626: real time      0.0630
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6009: real time      1.6201

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1430831E-02  (-0.1749681E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1921887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  0.6367

  free energy =  -0.179286792562E+04  energy without entropy=  -0.179286093857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2591: real time      0.2615
  RMM-DIIS:  cpu time      1.2935: real time      1.3049
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0641: real time      0.0647
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7577: real time      1.7730

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3288899E-03  (-0.3398632E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1961351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  0.6113  0.2595

  free energy =  -0.179286825451E+04  energy without entropy=  -0.179285864436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2606: real time      0.2631
  RMM-DIIS:  cpu time      0.9032: real time      0.9113
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3017: real time      1.3131

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) : 0.5817453E-04  (-0.5304965E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1961351 magnetization 

  free energy =  -0.179286819634E+04  energy without entropy=  -0.179286030917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0617: real time      0.0624
    FORLOC:  cpu time      0.0454: real time      0.0455
    FORNL :  cpu time      0.6771: real time      0.6819
    FORCOR:  cpu time      0.1152: real time      0.1159
    FORHAR:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.86819634 eV

  energy  without entropy=    -1792.86030917  energy(sigma->0) =    -1792.86425276
 
 d Force = 0.7757604E-02[-0.270E-01, 0.425E-01]  d Energy = 0.7874818E-02-0.117E-03
 d Force = 0.7429667E+00[ 0.521E+00, 0.965E+00]  d Ewald  = 0.7433330E+00-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.593655    0.922348
  FORCE total and by dimension   15.975536    5.330934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.868196  see above
  kinetic energy EKIN   =        10.680360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187836 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.2388: real time      0.2463
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135876.79 KBytes
  max/ min on nodes  :       7013.91       4313.20

    ORTHCH:  cpu time      0.2550: real time      0.2568
     LOOP+:  cpu time      9.5478: real time      9.6455


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0629
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      3.1058: real time      3.1294
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2410: real time      3.2658

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1990217E-01  (-0.1418192E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1860523 magnetization 

  free energy =  -0.179288815668E+04  energy without entropy=  -0.179288034759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2391: real time      0.2405
  RMM-DIIS:  cpu time      1.0548: real time      1.0619
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4794: real time      1.4893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1486931E-02  (-0.1974637E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1944087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.179288964361E+04  energy without entropy=  -0.179287979168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.1761: real time      1.1847
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5919: real time      1.6038

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4426122E-03  (-0.4314262E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1892368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4408
  0.6234  0.2581

  free energy =  -0.179289008622E+04  energy without entropy=  -0.179288351382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2325
  RMM-DIIS:  cpu time      0.8524: real time      0.8585
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2638: real time      1.2732

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.1327246E-03  (-0.5838431E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1934860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.8370  0.8370  0.2636

  free energy =  -0.179288995350E+04  energy without entropy=  -0.179288149621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.7268: real time      0.7323
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.0841: real time      1.0919

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) : 0.3902013E-04  (-0.3244347E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1934860 magnetization 

  free energy =  -0.179288991448E+04  energy without entropy=  -0.179288129244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5873
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.88991448 eV

  energy  without entropy=    -1792.88129244  energy(sigma->0) =    -1792.88560346
 
 d Force = 0.2161068E-01[-0.138E-01, 0.570E-01]  d Energy = 0.2171814E-01-0.107E-03
 d Force = 0.1270926E+01[ 0.104E+01, 0.150E+01]  d Ewald  = 0.1271321E+01-0.394E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.219173    0.915094
  FORCE total and by dimension   15.849893    4.949800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.889914  see above
  kinetic energy EKIN   =        10.701850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188064 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   278.632
 mean temperature <T/S>/<1/S>  :   278.632

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
    WAVPRE:  cpu time      0.1951: real time      0.2091
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135878.77 KBytes
  max/ min on nodes  :       7015.59       4312.72

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time     10.0101: real time     10.0986


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8998: real time      2.9201
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0254: real time      3.0466

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3126774E-01  (-0.2364293E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1951497 magnetization 

  free energy =  -0.179292122124E+04  energy without entropy=  -0.179291188334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0875
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0211: real time      1.0289
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1777264E-02  (-0.1937434E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1880480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5436
  0.5436

  free energy =  -0.179292299851E+04  energy without entropy=  -0.179291642078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1811: real time      1.1898
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5886: real time      1.5998

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.2638506E-03  (-0.3680274E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1947354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4398
  0.6214  0.2581

  free energy =  -0.179292326236E+04  energy without entropy=  -0.179291293870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      0.8250: real time      0.8310
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1816: real time      1.1902

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) : 0.7878256E-04  (-0.5214543E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1947354 magnetization 

  free energy =  -0.179292318357E+04  energy without entropy=  -0.179291481503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6206: real time      0.6240
    FORCOR:  cpu time      0.1023: real time      0.1028
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.92318357 eV

  energy  without entropy=    -1792.91481503  energy(sigma->0) =    -1792.91899930
 
 d Force = 0.3308290E-01[-0.312E-02, 0.693E-01]  d Energy = 0.3326909E-01-0.186E-03
 d Force = 0.1790694E+01[ 0.156E+01, 0.202E+01]  d Ewald  = 0.1791100E+01-0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.803597    0.907459
  FORCE total and by dimension   15.717656    4.532482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.923184  see above
  kinetic energy EKIN   =        10.734804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188380 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
    WAVPRE:  cpu time      0.1915: real time      0.1983
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135882.84 KBytes
  max/ min on nodes  :       7016.71       4312.19

    ORTHCH:  cpu time      0.2839: real time      0.2855
     LOOP+:  cpu time      8.6996: real time      8.7690


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9960: real time      3.0177
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1189: real time      3.1415

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3984054E-01  (-0.2470094E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1847209 magnetization 

  free energy =  -0.179296310290E+04  energy without entropy=  -0.179295529621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0242: real time      1.0319
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4453

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737132E-02  (-0.1917545E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1927008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  0.5257

  free energy =  -0.179296484003E+04  energy without entropy=  -0.179295455423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2502: real time      0.2517
  RMM-DIIS:  cpu time      1.1810: real time      1.1899
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6229

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3559761E-03  (-0.4015043E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1872730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4014
  0.5440  0.2589

  free energy =  -0.179296519600E+04  energy without entropy=  -0.179295816368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8182: real time      0.8250
    ORTHCH:  cpu time      0.0604: real time      0.0611
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1782: real time      1.1876

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) : 0.6680540E-04  (-0.5261628E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1872730 magnetization 

  free energy =  -0.179296512920E+04  energy without entropy=  -0.179295660435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0620: real time      0.0624
    FORLOC:  cpu time      0.0451: real time      0.0453
    FORNL :  cpu time      0.6610: real time      0.6649
    FORCOR:  cpu time      0.1127: real time      0.1132
    FORHAR:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.96512920 eV

  energy  without entropy=    -1792.95660435  energy(sigma->0) =    -1792.96086678
 
 d Force = 0.4183494E-01[ 0.479E-02, 0.789E-01]  d Energy = 0.4194563E-01-0.111E-03
 d Force = 0.2296709E+01[ 0.206E+01, 0.254E+01]  d Ewald  = 0.2297109E+01-0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.584006    0.900069
  FORCE total and by dimension   15.589644    4.086956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.965129  see above
  kinetic energy EKIN   =        10.776513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188617 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
    WAVPRE:  cpu time      0.1942: real time      0.2231
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135880.59 KBytes
  max/ min on nodes  :       7018.38       4310.54

    ORTHCH:  cpu time      0.2425: real time      0.2439
     LOOP+:  cpu time      8.8564: real time      8.9542


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.9907: real time      3.0138
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1218: real time      3.1458

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4573084E-01  (-0.2770895E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1915523 magnetization 

  free energy =  -0.179301092684E+04  energy without entropy=  -0.179300175952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0610: real time      1.0686
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0095: real time      0.0261
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4800: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2007122E-02  (-0.2219758E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1842490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  0.5039

  free energy =  -0.179301293397E+04  energy without entropy=  -0.179300703392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1670: real time      1.1755
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5797: real time      1.5913

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2142719E-03  (-0.3975186E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1912996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  0.4959  0.3020

  free energy =  -0.179301314824E+04  energy without entropy=  -0.179300354983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      0.8614: real time      0.8677
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2184: real time      1.2270

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) : 0.4613645E-04  (-0.5702729E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1912996 magnetization 

  free energy =  -0.179301310210E+04  energy without entropy=  -0.179300514688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5857
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.01310210 eV

  energy  without entropy=    -1793.00514688  energy(sigma->0) =    -1793.00912449
 
 d Force = 0.4781722E-01[ 0.986E-02, 0.858E-01]  d Energy = 0.4797290E-01-0.156E-03
 d Force = 0.2785420E+01[ 0.254E+01, 0.303E+01]  d Ewald  = 0.2785813E+01-0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.772133    0.893325
  FORCE total and by dimension   15.472843    3.822173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.013102  see above
  kinetic energy EKIN   =        10.824220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188882 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
    WAVPRE:  cpu time      0.1911: real time      0.1996
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135880.94 KBytes
  max/ min on nodes  :       7020.91       4308.39

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7439: real time      8.8335


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9730: real time      2.9940
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0970: real time      3.1189

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4868849E-01  (-0.2070836E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1814059 magnetization 

  free energy =  -0.179306183672E+04  energy without entropy=  -0.179305484575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0435: real time      1.0508
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4712: real time      1.4810

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1893228E-02  (-0.2378183E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1869641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  0.6650

  free energy =  -0.179306372995E+04  energy without entropy=  -0.179305534451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2633: real time      0.2651
  RMM-DIIS:  cpu time      1.1852: real time      1.1940
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6417

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4230176E-03  (-0.4436183E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1847629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4434
  0.4434  0.4434

  free energy =  -0.179306415297E+04  energy without entropy=  -0.179305764026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8601: real time      0.8664
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2141: real time      1.2226

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.2445757E-04  (-0.5859760E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1847629 magnetization 

  free energy =  -0.179306412851E+04  energy without entropy=  -0.179305640121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5830
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.06412851 eV

  energy  without entropy=    -1793.05640121  energy(sigma->0) =    -1793.06026486
 
 d Force = 0.5089325E-01[ 0.118E-01, 0.900E-01]  d Energy = 0.5102641E-01-0.133E-03
 d Force = 0.3252221E+01[ 0.300E+01, 0.351E+01]  d Ewald  = 0.3252591E+01-0.370E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.902483    0.887561
  FORCE total and by dimension   15.373010    3.919813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.064129  see above
  kinetic energy EKIN   =        10.875019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189109 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
    WAVPRE:  cpu time      0.1835: real time      0.2286
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135881.37 KBytes
  max/ min on nodes  :       7022.96       4306.55

    ORTHCH:  cpu time      0.2224: real time      0.2240
     LOOP+:  cpu time      8.7665: real time      8.8765


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      3.0855: real time      3.1089
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2149: real time      3.2393

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4856013E-01  (-0.3025767E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1865698 magnetization 

  free energy =  -0.179311271310E+04  energy without entropy=  -0.179310545128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0826
    SETDIJ:  cpu time      0.0235: real time      0.0236
    EDDIAG:  cpu time      0.3214: real time      0.3237
  RMM-DIIS:  cpu time      1.0678: real time      1.0755
    ORTHCH:  cpu time      0.0587: real time      0.0616
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2210915E-02  (-0.2870135E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1839935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.179311492402E+04  energy without entropy=  -0.179310884465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.1999: real time      1.2082
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6266

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.3752050E-03  (-0.4546648E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1861782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4799
  0.4799  0.4799

  free energy =  -0.179311529922E+04  energy without entropy=  -0.179310760334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      0.8964: real time      0.9034
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2573: real time      1.2666

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) : 0.3151617E-05  (-0.6607561E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1861782 magnetization 

  free energy =  -0.179311529607E+04  energy without entropy=  -0.179310874046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5988: real time      0.6020
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.11529607 eV

  energy  without entropy=    -1793.10874046  energy(sigma->0) =    -1793.11201827
 
 d Force = 0.5096741E-01[ 0.108E-01, 0.912E-01]  d Energy = 0.5116756E-01-0.200E-03
 d Force = 0.3693830E+01[ 0.343E+01, 0.396E+01]  d Ewald  = 0.3694166E+01-0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.960839    0.882556
  FORCE total and by dimension   15.286324    3.956234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.115296  see above
  kinetic energy EKIN   =        10.925902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189394 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.1912: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135883.66 KBytes
  max/ min on nodes  :       7024.12       4306.05

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      9.0620: real time      9.1597


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7887: real time      2.8090
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9139: real time      2.9351

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4544765E-01  (-0.3156552E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1781149 magnetization 

  free energy =  -0.179316074687E+04  energy without entropy=  -0.179315489509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4453

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2250310E-02  (-0.3123539E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1789017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7321
  0.7321

  free energy =  -0.179316299718E+04  energy without entropy=  -0.179315791255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.1914: real time      1.1998
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6131

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.4710630E-03  (-0.5031246E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1835725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277  0.6277

  free energy =  -0.179316346824E+04  energy without entropy=  -0.179315724700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8700: real time      0.8771
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2367

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.8706556E-05  (-0.6872795E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1835725 magnetization 

  free energy =  -0.179316347695E+04  energy without entropy=  -0.179315801220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6246: real time      0.6318
    FORCOR:  cpu time      0.1022: real time      0.1027
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.16347695 eV

  energy  without entropy=    -1793.15801220  energy(sigma->0) =    -1793.16074457
 
 d Force = 0.4803182E-01[ 0.662E-02, 0.894E-01]  d Energy = 0.4818088E-01-0.149E-03
 d Force = 0.4105991E+01[ 0.384E+01, 0.438E+01]  d Ewald  = 0.4106290E+01-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.937699    0.878702
  FORCE total and by dimension   15.219566    3.926685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.163477  see above
  kinetic energy EKIN   =        10.973864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189613 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.1824: real time      0.2228
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135888.56 KBytes
  max/ min on nodes  :       7024.60       4305.29

    ORTHCH:  cpu time      0.2239: real time      0.2256
     LOOP+:  cpu time      8.5528: real time      8.6611


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.0123: real time      3.0357
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1416: real time      3.1659

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3832893E-01  (-0.2626772E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1802090 magnetization 

  free energy =  -0.179320179717E+04  energy without entropy=  -0.179319680068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0633
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2409: real time      0.2425
  RMM-DIIS:  cpu time      1.0593: real time      1.0677
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4897: real time      1.5015

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2764303E-02  (-0.3632163E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1801345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.179320456147E+04  energy without entropy=  -0.179320001977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.1835: real time      1.1923
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5994: real time      1.6110

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.5748230E-03  (-0.6761539E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1793377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324  0.6324

  free energy =  -0.179320513630E+04  energy without entropy=  -0.179320030120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      0.9177: real time      0.9249
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2776: real time      1.2870

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.2356683E-05  (-0.7806329E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1793377 magnetization 

  free energy =  -0.179320513865E+04  energy without entropy=  -0.179320064644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0545: real time      0.0547
    FORNL :  cpu time      0.5852: real time      0.5885
    FORCOR:  cpu time      0.1034: real time      0.1039
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.20513865 eV

  energy  without entropy=    -1793.20064644  energy(sigma->0) =    -1793.20289255
 
 d Force = 0.4144230E-01[-0.186E-02, 0.847E-01]  d Energy = 0.4166171E-01-0.219E-03
 d Force = 0.4485510E+01[ 0.421E+01, 0.476E+01]  d Ewald  = 0.4485752E+01-0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.815203    0.876071
  FORCE total and by dimension   15.173988    3.816861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.205139  see above
  kinetic energy EKIN   =        11.015248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189890 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.1930: real time      0.2000
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135883.64 KBytes
  max/ min on nodes  :       7025.37       4302.75

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.8757: real time      8.9512


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8086: real time      2.8291
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9354: real time      2.9568

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2798117E-01  (-0.3370307E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1729819 magnetization 

  free energy =  -0.179323311747E+04  energy without entropy=  -0.179322960972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0927: real time      0.0934
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0228: real time      1.0300
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2831221E-02  (-0.3562997E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1741578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128

  free energy =  -0.179323594869E+04  energy without entropy=  -0.179323284694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2233: real time      1.2321
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6318: real time      1.6431

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.5472954E-03  (-0.5904891E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1770672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853  0.6853

  free energy =  -0.179323649598E+04  energy without entropy=  -0.179323298620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2424: real time      0.2547
  RMM-DIIS:  cpu time      0.9254: real time      0.9394
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2976: real time      1.3246

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1637673E-04  (-0.8103040E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1770672 magnetization 

  free energy =  -0.179323651236E+04  energy without entropy=  -0.179323309897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.23651236 eV

  energy  without entropy=    -1793.23309897  energy(sigma->0) =    -1793.23480566
 
 d Force = 0.3119959E-01[-0.134E-01, 0.758E-01]  d Energy = 0.3137371E-01-0.174E-03
 d Force = 0.4830627E+01[ 0.455E+01, 0.512E+01]  d Ewald  = 0.4830795E+01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607479    0.876062
  FORCE total and by dimension   15.173841    3.639442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.236512  see above
  kinetic energy EKIN   =        11.046438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190075 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.1847: real time      0.2132
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135876.69 KBytes
  max/ min on nodes  :       7025.95       4302.05

    ORTHCH:  cpu time      0.2759: real time      0.2773
     LOOP+:  cpu time      8.7254: real time      8.8455


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6696: real time      2.6884
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7939: real time      2.8136

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1392844E-01  (-0.3769619E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1736080 magnetization 

  free energy =  -0.179325042443E+04  energy without entropy=  -0.179324804529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0193: real time      1.0268
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3464915E-02  (-0.3925600E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1745411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.179325388934E+04  energy without entropy=  -0.179325146024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.1370: real time      1.1455
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5461: real time      1.5572

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.5107043E-03  (-0.5839373E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1735981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7300
  0.7300  0.7300

  free energy =  -0.179325440005E+04  energy without entropy=  -0.179325201405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0789
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      0.9585: real time      0.9654
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3310: real time      1.3403

 eigenvalue-minimisations  :  1342
 total energy-change (2. order) :-0.3234475E-04  (-0.9212896E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1735981 magnetization 

  free energy =  -0.179325443239E+04  energy without entropy=  -0.179325207169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0537
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5813: real time      0.5847
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.25443239 eV

  energy  without entropy=    -1793.25207169  energy(sigma->0) =    -1793.25325204
 
 d Force = 0.1781082E-01[-0.286E-01, 0.642E-01]  d Energy = 0.1792003E-01-0.109E-03
 d Force = 0.5140290E+01[ 0.485E+01, 0.543E+01]  d Ewald  = 0.5140362E+01-0.726E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.305540    0.879382
  FORCE total and by dimension   15.231338    3.473263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.254432  see above
  kinetic energy EKIN   =        11.064307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190125 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.1913: real time      0.1986
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135881.30 KBytes
  max/ min on nodes  :       7028.39       4298.95

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.4476: real time      8.5150


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time      2.7070: real time      2.7286
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8562: real time      2.8788

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.2319370E-02  (-0.4629750E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1684179 magnetization 

  free energy =  -0.179325208068E+04  energy without entropy=  -0.179325061233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0210: real time      1.0284
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4415

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3951534E-02  (-0.4212622E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1701035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.6414

  free energy =  -0.179325603221E+04  energy without entropy=  -0.179325476049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.1846: real time      1.1936
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5929: real time      1.6044

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.6393160E-03  (-0.6738192E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1716193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006  0.7006

  free energy =  -0.179325667153E+04  energy without entropy=  -0.179325531936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.9497: real time      0.9578
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3058: real time      1.3161

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) :-0.4040993E-04  (-0.9473287E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1716193 magnetization 

  free energy =  -0.179325671194E+04  energy without entropy=  -0.179325531913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0522: real time      0.0524
    FORNL :  cpu time      0.6026: real time      0.6062
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.25671194 eV

  energy  without entropy=    -1793.25531913  energy(sigma->0) =    -1793.25601553
 
 d Force = 0.2091467E-02[-0.453E-01, 0.495E-01]  d Energy = 0.2279545E-02-0.188E-03
 d Force = 0.5416241E+01[ 0.512E+01, 0.571E+01]  d Ewald  = 0.5416203E+01 0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.987592    0.888015
  FORCE total and by dimension   15.380864    3.467816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.256712  see above
  kinetic energy EKIN   =        11.066578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190134 eV

  maximum distance moved by ions :      0.37E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.809
 mean temperature <T/S>/<1/S>  :   282.809

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.028
    WAVPRE:  cpu time      0.1946: real time      0.2097
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135880.75 KBytes
  max/ min on nodes  :       7030.21       4298.46

    ORTHCH:  cpu time      0.2225: real time      0.2242
     LOOP+:  cpu time      8.5663: real time      8.6480


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7461: real time      2.7671
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0612: real time      0.0617
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8800: real time      2.9021

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1847385E-01  (-0.5048525E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1684989 magnetization 

  free energy =  -0.179323819768E+04  energy without entropy=  -0.179323753260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2546: real time      0.2564
  RMM-DIIS:  cpu time      1.0731: real time      1.0806
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5187: real time      1.5292

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4140477E-02  (-0.4466820E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1692818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131

  free energy =  -0.179324233815E+04  energy without entropy=  -0.179324162260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2402: real time      0.2418
  RMM-DIIS:  cpu time      1.2288: real time      1.2396
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6549: real time      1.6685

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.7195033E-03  (-0.7568287E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1687266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  0.7924  0.7924

  free energy =  -0.179324305766E+04  energy without entropy=  -0.179324234394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.9603: real time      0.9672
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4005: real time      1.4103

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2856262E-04  (-0.1051723E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1685185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.8688  0.8688  0.3131

  free energy =  -0.179324308622E+04  energy without entropy=  -0.179324238756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.6917: real time      0.6969
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0517: real time      1.0592

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.1518340E-04  (-0.2090153E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1685185 magnetization 

  free energy =  -0.179324310140E+04  energy without entropy=  -0.179324240099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.5869: real time      0.5903
    FORCOR:  cpu time      0.1034: real time      0.1039
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.24310140 eV

  energy  without entropy=    -1793.24240099  energy(sigma->0) =    -1793.24275120
 
 d Force =-0.1383971E-01[-0.618E-01, 0.342E-01]  d Energy =-0.1361053E-01-0.229E-03
 d Force = 0.5661451E+01[ 0.536E+01, 0.596E+01]  d Ewald  = 0.5661292E+01 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0890


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.657133    0.902462
  FORCE total and by dimension   15.631098    4.037112
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.243101  see above
  kinetic energy EKIN   =        11.053060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190042 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.035
    WAVPRE:  cpu time      0.1867: real time      0.2273
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135875.99 KBytes
  max/ min on nodes  :       7031.46       4298.95

    ORTHCH:  cpu time      0.2251: real time      0.2304
     LOOP+:  cpu time      9.8556: real time      9.9835


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9701: real time      2.9909
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0960: real time      3.1178

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3156754E-01  (-0.4510145E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1636442 magnetization 

  free energy =  -0.179321151868E+04  energy without entropy=  -0.179321123377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.0249: real time      1.0321
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4387: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3918199E-02  (-0.4236946E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1660331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.179321543688E+04  energy without entropy=  -0.179321517851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.1562: real time      1.1707
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5676: real time      1.5847

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.6552464E-03  (-0.6833747E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1672412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8728
  0.8728  0.8728

  free energy =  -0.179321609212E+04  energy without entropy=  -0.179321582425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0732
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.9711: real time      0.9784
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3907: real time      1.4034

 eigenvalue-minimisations  :  1359
 total energy-change (2. order) :-0.4438280E-04  (-0.1049005E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1669400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8475
  1.0512  1.0512  0.4402

  free energy =  -0.179321613651E+04  energy without entropy=  -0.179321584701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.6817: real time      0.6865
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0419: real time      1.0489

 eigenvalue-minimisations  :   948
 total energy-change (2. order) :-0.1582083E-04  (-0.2110967E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1669400 magnetization 

  free energy =  -0.179321615233E+04  energy without entropy=  -0.179321585971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5841: real time      0.5874
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.21615233 eV

  energy  without entropy=    -1793.21585971  energy(sigma->0) =    -1793.21600602
 
 d Force =-0.2722548E-01[-0.747E-01, 0.202E-01]  d Energy =-0.2694907E-01-0.276E-03
 d Force = 0.5880329E+01[ 0.558E+01, 0.618E+01]  d Ewald  = 0.5880053E+01 0.276E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.340373    0.922932
  FORCE total and by dimension   15.985653    4.772732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.216152  see above
  kinetic energy EKIN   =        11.026306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189847 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.039
    WAVPRE:  cpu time      0.1934: real time      0.2000
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135880.74 KBytes
  max/ min on nodes  :       7033.17       4298.62

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      9.8828: real time      9.9670


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7366: real time      2.7558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8617: real time      2.8818

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3923136E-01  (-0.3809403E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1641175 magnetization 

  free energy =  -0.179317690515E+04  energy without entropy=  -0.179317680987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2331
  RMM-DIIS:  cpu time      1.0646: real time      1.0723
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0702: real time      0.0705
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4952: real time      1.5059

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3875619E-02  (-0.4044314E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1655645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  0.8073

  free energy =  -0.179318078077E+04  energy without entropy=  -0.179318068894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1823: real time      1.1912
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0623: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time      1.6535: real time      1.6661

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.6308817E-03  (-0.6597889E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1652102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8890
  0.8890  0.8890

  free energy =  -0.179318141165E+04  energy without entropy=  -0.179318131821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5874: real time      0.5909
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2401: real time      0.2443
  RMM-DIIS:  cpu time      0.9104: real time      0.9174
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8069: real time      1.8220

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.6861363E-04  (-0.9359774E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1652102 magnetization 

  free energy =  -0.179318148026E+04  energy without entropy=  -0.179318138441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5837
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.18148026 eV

  energy  without entropy=    -1793.18138441  energy(sigma->0) =    -1793.18143234
 
 d Force =-0.3468975E-01[-0.805E-01, 0.112E-01]  d Energy =-0.3467206E-01-0.177E-04
 d Force = 0.6076423E+01[ 0.578E+01, 0.638E+01]  d Ewald  = 0.6076050E+01 0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1053: real time      0.1057


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.974132    0.947861
  FORCE total and by dimension   16.417442    5.434794
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.181480  see above
  kinetic energy EKIN   =        10.992201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189280 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.041
    WAVPRE:  cpu time      0.2130: real time      0.2606
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135879.18 KBytes
  max/ min on nodes  :       7033.57       4297.22

    ORTHCH:  cpu time      0.2464: real time      0.2478
     LOOP+:  cpu time      9.2308: real time      9.3488


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.6639: real time      2.6847
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7893: real time      2.8110

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.3878388E-01  (-0.5480998E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1615817 magnetization 

  free energy =  -0.179314262777E+04  energy without entropy=  -0.179314260419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.1376: real time      1.1461
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5502: real time      1.5613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4273553E-02  (-0.4323173E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1630138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.6845

  free energy =  -0.179314690132E+04  energy without entropy=  -0.179314687551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.1637: real time      1.1725
    ORTHCH:  cpu time      0.0580: real time      0.0587
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0638: real time      0.0641
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5896: real time      1.6016

 eigenvalue-minimisations  :  1703
 total energy-change (2. order) :-0.5889757E-03  (-0.6022379E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1634886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.7502  0.7502

  free energy =  -0.179314749030E+04  energy without entropy=  -0.179314746338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2622: real time      0.2644
  RMM-DIIS:  cpu time      1.0284: real time      1.0364
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4412

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.8290581E-04  (-0.9848345E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1634886 magnetization 

  free energy =  -0.179314757320E+04  energy without entropy=  -0.179314754591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0647: real time      0.0651
    FORLOC:  cpu time      0.0464: real time      0.0468
    FORNL :  cpu time      0.6879: real time      0.6927
    FORCOR:  cpu time      0.1159: real time      0.1167
    FORHAR:  cpu time      0.0597: real time      0.0599
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.14757320 eV

  energy  without entropy=    -1793.14754591  energy(sigma->0) =    -1793.14755956
 
 d Force =-0.3378108E-01[-0.775E-01, 0.996E-02]  d Energy =-0.3390706E-01 0.126E-03
 d Force = 0.6250219E+01[ 0.595E+01, 0.655E+01]  d Ewald  = 0.6249793E+01 0.426E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.495972    0.974496
  FORCE total and by dimension   16.878773    5.971388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.147573  see above
  kinetic energy EKIN   =        10.959039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188534 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.037
    WAVPRE:  cpu time      0.2018: real time      0.2497
    FEWALD:  cpu time      0.0089: real time      0.0090

 real space projection operators:
  total allocation   :     135875.74 KBytes
  max/ min on nodes  :       7034.06       4294.11

    ORTHCH:  cpu time      0.2608: real time      0.2627
     LOOP+:  cpu time      8.9135: real time      9.0486


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0651
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time      3.0096: real time      3.0399
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1508: real time      3.1826

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.2788321E-01  (-0.3928700E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1596227 magnetization 

  free energy =  -0.179311960709E+04  energy without entropy=  -0.179311960043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0889
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2461: real time      0.2477
  RMM-DIIS:  cpu time      1.1124: real time      1.1220
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0638: real time      0.0645
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5878: real time      1.6006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3945071E-02  (-0.3959440E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1611547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5334
  0.5334

  free energy =  -0.179312355216E+04  energy without entropy=  -0.179312354532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0133: real time      0.0136
    EDDIAG:  cpu time      0.2649: real time      0.2670
  RMM-DIIS:  cpu time      1.3386: real time      1.3512
    ORTHCH:  cpu time      0.0612: real time      0.0623
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0646: real time      0.0649
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8101: real time      1.8271

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.6390171E-03  (-0.6581021E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1614848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.179312419118E+04  energy without entropy=  -0.179312418419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0640
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2642: real time      0.2663
  RMM-DIIS:  cpu time      1.0065: real time      1.0154
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4104: real time      1.4227

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.7680539E-04  (-0.9720056E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1614848 magnetization 

  free energy =  -0.179312426798E+04  energy without entropy=  -0.179312426089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0648: real time      0.0655
    FORLOC:  cpu time      0.0460: real time      0.0461
    FORNL :  cpu time      0.6820: real time      0.6869
    FORCOR:  cpu time      0.1151: real time      0.1158
    FORHAR:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.12426798 eV

  energy  without entropy=    -1793.12426089  energy(sigma->0) =    -1793.12426444
 
 d Force =-0.2314709E-01[-0.642E-01, 0.179E-01]  d Energy =-0.2330522E-01 0.158E-03
 d Force = 0.6397530E+01[ 0.609E+01, 0.670E+01]  d Ewald  = 0.6397110E+01 0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0944


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.841826    0.999306
  FORCE total and by dimension   17.308479    6.326166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.124268  see above
  kinetic energy EKIN   =        10.936435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187833 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.027
    WAVPRE:  cpu time      0.2025: real time      0.2516
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135879.12 KBytes
  max/ min on nodes  :       7036.42       4292.84

    ORTHCH:  cpu time      0.2571: real time      0.2591
     LOOP+:  cpu time      9.5015: real time      9.6703


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0634
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      2.9875: real time      3.0160
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0649: real time      0.0653
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1335: real time      3.1633

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.8047132E-02  (-0.4575685E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1572435 magnetization 

  free energy =  -0.179311614405E+04  energy without entropy=  -0.179311614232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0896
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.3364: real time      0.3392
  RMM-DIIS:  cpu time      1.1449: real time      1.1551
    ORTHCH:  cpu time      0.0615: real time      0.0622
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.0658: real time      0.0662
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7151: real time      1.7303

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3857802E-02  (-0.3896834E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1590837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4471
  0.4471

  free energy =  -0.179312000185E+04  energy without entropy=  -0.179312000016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2633: real time      0.2658
  RMM-DIIS:  cpu time      1.2904: real time      1.3093
    ORTHCH:  cpu time      0.0606: real time      0.0614
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7596: real time      1.7828

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.5424847E-03  (-0.5648184E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1597428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472  0.7472

  free energy =  -0.179312054433E+04  energy without entropy=  -0.179312054261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0802
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.3785: real time      0.3814
  RMM-DIIS:  cpu time      1.0263: real time      1.0363
    ORTHCH:  cpu time      0.0625: real time      0.0632
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5602: real time      1.5752

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.6429816E-04  (-0.9450168E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1597428 magnetization 

  free energy =  -0.179312060863E+04  energy without entropy=  -0.179312060684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0636: real time      0.0640
    FORLOC:  cpu time      0.0455: real time      0.0457
    FORNL :  cpu time      0.6845: real time      0.6898
    FORCOR:  cpu time      0.1169: real time      0.1175
    FORHAR:  cpu time      0.0587: real time      0.0592
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.12060863 eV

  energy  without entropy=    -1793.12060684  energy(sigma->0) =    -1793.12060774
 
 d Force =-0.3462786E-02[-0.425E-01, 0.356E-01]  d Energy =-0.3659352E-02 0.197E-03
 d Force = 0.6509034E+01[ 0.620E+01, 0.682E+01]  d Ewald  = 0.6508677E+01 0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0832


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.963931    1.018728
  FORCE total and by dimension   17.644882    6.457851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.120609  see above
  kinetic energy EKIN   =        10.933321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187287 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.2153: real time      0.2235
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135879.62 KBytes
  max/ min on nodes  :       7040.32       4290.48

    ORTHCH:  cpu time      0.2586: real time      0.2610
     LOOP+:  cpu time      9.7281: real time      9.8462


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0651
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time      2.9793: real time      3.0032
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1161: real time      3.1412

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1736680E-01  (-0.4452768E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1545299 magnetization 

  free energy =  -0.179313791113E+04  energy without entropy=  -0.179313791065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2386: real time      0.2403
  RMM-DIIS:  cpu time      1.0440: real time      1.0523
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4671: real time      1.4783

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3926848E-02  (-0.4002750E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1568047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.179314183798E+04  energy without entropy=  -0.179314183751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2502: real time      0.2518
  RMM-DIIS:  cpu time      1.1632: real time      1.1720
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6068

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.5876745E-03  (-0.6034832E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1574353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9923
  0.9923  0.9923

  free energy =  -0.179314242566E+04  energy without entropy=  -0.179314242518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.9150: real time      0.9225
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3287: real time      1.3395

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.8305218E-04  (-0.1043506E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1568732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9054
  1.1337  1.1337  0.4489

  free energy =  -0.179314250871E+04  energy without entropy=  -0.179314250823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.6755: real time      0.6812
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0309: real time      1.0390

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.1804081E-04  (-0.1744430E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1568732 magnetization 

  free energy =  -0.179314252675E+04  energy without entropy=  -0.179314252626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.5814: real time      0.5850
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.14252675 eV

  energy  without entropy=    -1793.14252626  energy(sigma->0) =    -1793.14252651
 
 d Force = 0.2191555E-01[-0.163E-01, 0.601E-01]  d Energy = 0.2191812E-01-0.256E-05
 d Force = 0.6570431E+01[ 0.625E+01, 0.689E+01]  d Ewald  = 0.6570196E+01 0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.832245    1.030446
  FORCE total and by dimension   17.847853    6.342466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.142527  see above
  kinetic energy EKIN   =        10.955305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187222 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.1839: real time      0.2318
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135885.73 KBytes
  max/ min on nodes  :       7044.02       4287.36

    ORTHCH:  cpu time      0.2228: real time      0.2243
     LOOP+:  cpu time      9.8979: real time     10.0257


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.6469: real time      2.6683
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7732: real time      2.7956

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.4370584E-01  (-0.3742053E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1511040 magnetization 

  free energy =  -0.179318621455E+04  energy without entropy=  -0.179318621438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3045: real time      0.3074
  RMM-DIIS:  cpu time      1.0292: real time      1.0370
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5169: real time      1.5289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4079986E-02  (-0.4187176E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1540648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0437
  1.0437

  free energy =  -0.179319029453E+04  energy without entropy=  -0.179319029437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2432: real time      1.2531
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6525: real time      1.6653

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7360987E-03  (-0.7560394E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1549985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0845
  1.0845  1.0845

  free energy =  -0.179319103063E+04  energy without entropy=  -0.179319103047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.8932: real time      0.9021
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3007: real time      1.3121

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.8563320E-04  (-0.1051062E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1545294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0198
  0.8842  1.0875  1.0875

  free energy =  -0.179319111626E+04  energy without entropy=  -0.179319111610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2482: real time      0.2497
  RMM-DIIS:  cpu time      0.6798: real time      0.6848
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.0564: real time      1.0641

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1699360E-04  (-0.1717292E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1545294 magnetization 

  free energy =  -0.179319113326E+04  energy without entropy=  -0.179319113310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5832
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.19113326 eV

  energy  without entropy=    -1793.19113310  energy(sigma->0) =    -1793.19113318
 
 d Force = 0.4836949E-01[ 0.987E-02, 0.869E-01]  d Energy = 0.4860651E-01-0.237E-03
 d Force = 0.6564779E+01[ 0.623E+01, 0.690E+01]  d Ewald  = 0.6564705E+01 0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.442716    1.033347
  FORCE total and by dimension   17.898102    5.979549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.191133  see above
  kinetic energy EKIN   =        11.003429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187704 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.978
    WAVPRE:  cpu time      0.1882: real time      0.2014
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135892.41 KBytes
  max/ min on nodes  :       7045.80       4285.71

    ORTHCH:  cpu time      0.2240: real time      0.2259
     LOOP+:  cpu time      9.6374: real time      9.7336


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6991: real time      2.7193
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8222: real time      2.8434

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6612557E-01  (-0.3706615E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1487376 magnetization 

  free energy =  -0.179325724183E+04  energy without entropy=  -0.179325724174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.0486: real time      1.0563
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4703

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4014634E-02  (-0.4050601E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1514963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078

  free energy =  -0.179326125646E+04  energy without entropy=  -0.179326125638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.2040: real time      1.2140
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6284

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.6717087E-03  (-0.7001313E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1526320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048  0.6048

  free energy =  -0.179326192817E+04  energy without entropy=  -0.179326192809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2668: real time      0.2686
  RMM-DIIS:  cpu time      0.9102: real time      0.9181
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3046: real time      1.3151

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8216182E-04  (-0.9661308E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1526320 magnetization 

  free energy =  -0.179326201033E+04  energy without entropy=  -0.179326201025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.26201033 eV

  energy  without entropy=    -1793.26201025  energy(sigma->0) =    -1793.26201029
 
 d Force = 0.7071548E-01[ 0.304E-01, 0.111E+00]  d Energy = 0.7087708E-01-0.162E-03
 d Force = 0.6475710E+01[ 0.612E+01, 0.683E+01]  d Ewald  = 0.6475801E+01-0.912E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.813643    1.028011
  FORCE total and by dimension   17.805673    5.389325
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.262010  see above
  kinetic energy EKIN   =        11.073615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188396 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.960
    WAVPRE:  cpu time      0.1857: real time      0.2248
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135884.64 KBytes
  max/ min on nodes  :       7045.20       4283.15

    ORTHCH:  cpu time      0.2461: real time      0.2480
     LOOP+:  cpu time      8.5635: real time      8.6677


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.0026: real time      3.0264
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1394: real time      3.1643

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7851971E-01  (-0.4364312E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1469174 magnetization 

  free energy =  -0.179334044788E+04  energy without entropy=  -0.179334044781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0621
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2389: real time      0.2404
  RMM-DIIS:  cpu time      1.0595: real time      1.0672
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4847: real time      1.4965

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4250575E-02  (-0.4254974E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1490451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1409
  0.1409

  free energy =  -0.179334469846E+04  energy without entropy=  -0.179334469838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.1870: real time      1.1959
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6174

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.6108762E-03  (-0.6347861E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1503651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0931
  0.1633  0.0229

  free energy =  -0.179334530933E+04  energy without entropy=  -0.179334530926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2652: real time      0.2668
  RMM-DIIS:  cpu time      0.8966: real time      0.9035
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3444: real time      1.3540

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.9584741E-04  (-0.1020908E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1507794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0688
  0.1629  0.0330  0.0104

  free energy =  -0.179334540518E+04  energy without entropy=  -0.179334540511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.6842: real time      0.6908
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0422: real time      1.0512

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1448915E-04  (-0.1572939E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1507794 magnetization 

  free energy =  -0.179334541967E+04  energy without entropy=  -0.179334541960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.34541967 eV

  energy  without entropy=    -1793.34541960  energy(sigma->0) =    -1793.34541963
 
 d Force = 0.8289657E-01[ 0.385E-01, 0.127E+00]  d Energy = 0.8340934E-01-0.513E-03
 d Force = 0.6292005E+01[ 0.591E+01, 0.667E+01]  d Ewald  = 0.6292256E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.985390    1.016105
  FORCE total and by dimension   17.599454    4.610144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.345420  see above
  kinetic energy EKIN   =        11.155775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189644 eV

  maximum distance moved by ions :      0.33E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   284.842
 mean temperature <T/S>/<1/S>  :   284.842

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.945
    WAVPRE:  cpu time      0.1935: real time      0.2320
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135881.60 KBytes
  max/ min on nodes  :       7046.55       4281.96

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      9.9651: real time     10.0814


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.4447: real time      2.4625
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5704: real time      2.5892

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.7698979E-01  (-0.3577841E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1446448 magnetization 

  free energy =  -0.179342239498E+04  energy without entropy=  -0.179342239489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0730: real time      1.0810
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4823: real time      1.4931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4102557E-02  (-0.4075393E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1467966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4818
  0.4818

  free energy =  -0.179342649753E+04  energy without entropy=  -0.179342649744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0941
    SETDIJ:  cpu time      0.0172: real time      0.0173
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.2121: real time      1.2214
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6782

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.5997008E-03  (-0.6270338E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1484156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1276
  1.1276  1.1276

  free energy =  -0.179342709723E+04  energy without entropy=  -0.179342709714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.0138: real time      1.0215
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4627

 eigenvalue-minimisations  :  1381
 total energy-change (2. order) :-0.1956479E-03  (-0.1306328E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1498110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2282
  2.2878  0.9711  0.4257

  free energy =  -0.179342729288E+04  energy without entropy=  -0.179342729278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      0.7098: real time      0.7149
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0691: real time      1.0768

 eigenvalue-minimisations  :   978
 total energy-change (2. order) : 0.7173001E-04  (-0.3015651E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1498110 magnetization 

  free energy =  -0.179342722115E+04  energy without entropy=  -0.179342722105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5869
    FORCOR:  cpu time      0.1248: real time      0.1253
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.42722115 eV

  energy  without entropy=    -1793.42722105  energy(sigma->0) =    -1793.42722110
 
 d Force = 0.8100960E-01[ 0.325E-01, 0.130E+00]  d Energy = 0.8180148E-01-0.792E-03
 d Force = 0.6010487E+01[ 0.561E+01, 0.641E+01]  d Ewald  = 0.6010860E+01-0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0868


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.273393    0.999468
  FORCE total and by dimension   17.311286    3.907449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.427221  see above
  kinetic energy EKIN   =        11.235937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191284 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.925 BETA=-0.931
    WAVPRE:  cpu time      0.1847: real time      0.2069
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135870.80 KBytes
  max/ min on nodes  :       7047.58       4279.23

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      9.5875: real time      9.7092


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.5189: real time      2.5373
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6421: real time      2.6614

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.5928067E-01  (-0.3347450E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1422266 magnetization 

  free energy =  -0.179348657355E+04  energy without entropy=  -0.179348657338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0206: real time      1.0280
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4034605E-02  (-0.4377925E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1450561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2519
  1.2519

  free energy =  -0.179349060815E+04  energy without entropy=  -0.179349060799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2045: real time      1.2146
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6283

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.6139097E-03  (-0.6230135E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1460999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4330
  1.0934  1.7726

  free energy =  -0.179349122206E+04  energy without entropy=  -0.179349122191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0890
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      0.9326: real time      0.9399
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3692: real time      1.3791

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.9465805E-04  (-0.1084534E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1452426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3130
  1.8737  1.0326  1.0326

  free energy =  -0.179349131672E+04  energy without entropy=  -0.179349131657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2286
  RMM-DIIS:  cpu time      0.7258: real time      0.7310
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0800: real time      1.0881

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1186544E-04  (-0.1716624E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1452426 magnetization 

  free energy =  -0.179349132859E+04  energy without entropy=  -0.179349132843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5840
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.49132859 eV

  energy  without entropy=    -1793.49132843  energy(sigma->0) =    -1793.49132851
 
 d Force = 0.6346762E-01[ 0.102E-01, 0.117E+00]  d Energy = 0.6410743E-01-0.640E-03
 d Force = 0.5637772E+01[ 0.522E+01, 0.606E+01]  d Ewald  = 0.5638225E+01-0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.326695    0.981251
  FORCE total and by dimension   16.995770    3.985511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.491329  see above
  kinetic energy EKIN   =        11.298581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192747 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.923
    WAVPRE:  cpu time      0.1934: real time      0.2015
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135875.73 KBytes
  max/ min on nodes  :       7046.45       4279.87

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      9.4821: real time      9.5621


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6028: real time      2.6219
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7267: real time      2.7468

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.2494103E-01  (-0.4368047E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1380180 magnetization 

  free energy =  -0.179351625775E+04  energy without entropy=  -0.179351625749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1656: real time      1.1737
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5739: real time      1.5847

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4389225E-02  (-0.4760745E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1437670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8838
  0.8838

  free energy =  -0.179352064698E+04  energy without entropy=  -0.179352064670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2252: real time      0.2269
  RMM-DIIS:  cpu time      1.1437: real time      1.1524
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5496: real time      1.5609

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.5597000E-03  (-0.6473394E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1455587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1961
  1.1961  1.1961

  free energy =  -0.179352120668E+04  energy without entropy=  -0.179352120640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      0.9828: real time      0.9905
    ORTHCH:  cpu time      0.0926: real time      0.0930
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4402

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) :-0.7810861E-04  (-0.1228852E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1442283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0163
  1.2669  1.2669  0.5151

  free energy =  -0.179352128478E+04  energy without entropy=  -0.179352128451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2843: real time      0.2862
  RMM-DIIS:  cpu time      0.6783: real time      0.6877
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0908: real time      1.1030

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.1398211E-04  (-0.1903984E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1442283 magnetization 

  free energy =  -0.179352129877E+04  energy without entropy=  -0.179352129849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5815: real time      0.5849
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.52129877 eV

  energy  without entropy=    -1793.52129849  energy(sigma->0) =    -1793.52129863
 
 d Force = 0.2940601E-01[-0.290E-01, 0.878E-01]  d Energy = 0.2997018E-01-0.564E-03
 d Force = 0.5191698E+01[ 0.475E+01, 0.563E+01]  d Ewald  = 0.5192191E+01-0.494E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.384021    0.965572
  FORCE total and by dimension   16.724190    4.067007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.521299  see above
  kinetic energy EKIN   =        11.327336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193963 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.918 BETA=-0.925
    WAVPRE:  cpu time      0.1835: real time      0.2214
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135887.91 KBytes
  max/ min on nodes  :       7046.59       4280.20

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      9.7043: real time      9.8180


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.4923: real time      2.5106
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6157: real time      2.6351

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.2378181E-01  (-0.3307575E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1414342 magnetization 

  free energy =  -0.179349750297E+04  energy without entropy=  -0.179349750243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.0213: real time      1.0296
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4548: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4360048E-02  (-0.4411080E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1442712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  0.5826

  free energy =  -0.179350186302E+04  energy without entropy=  -0.179350186248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2332
  RMM-DIIS:  cpu time      1.3079: real time      1.3187
    ORTHCH:  cpu time      0.0721: real time      0.0728
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7341: real time      1.7479

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5214895E-03  (-0.5600239E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1454588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830  0.5830

  free energy =  -0.179350238451E+04  energy without entropy=  -0.179350238397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2379: real time      0.2395
  RMM-DIIS:  cpu time      0.9469: real time      0.9549
    ORTHCH:  cpu time      0.0932: real time      0.0941
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3499: real time      1.3610

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.7617124E-04  (-0.9212456E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1454588 magnetization 

  free energy =  -0.179350246068E+04  energy without entropy=  -0.179350246014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0743: real time      0.0747
    FORLOC:  cpu time      0.0459: real time      0.0461
    FORNL :  cpu time      0.6766: real time      0.6809
    FORCOR:  cpu time      0.1144: real time      0.1157
    FORHAR:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.50246068 eV

  energy  without entropy=    -1793.50246014  energy(sigma->0) =    -1793.50246041
 
 d Force =-0.1937081E-01[-0.822E-01, 0.434E-01]  d Energy =-0.1883808E-01-0.533E-03
 d Force = 0.4699083E+01[ 0.425E+01, 0.515E+01]  d Ewald  = 0.4699573E+01-0.491E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.442325    0.955073
  FORCE total and by dimension   16.542343    4.151638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.502461  see above
  kinetic energy EKIN   =        11.307590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194870 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.938
    WAVPRE:  cpu time      0.2071: real time      0.2152
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135889.75 KBytes
  max/ min on nodes  :       7049.62       4280.86

    ORTHCH:  cpu time      0.2485: real time      0.2502
     LOOP+:  cpu time      8.6968: real time      8.7740


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0636
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      3.5371: real time      3.5599
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.6713: real time      3.6952

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.8349226E-01  (-0.3759685E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1452635 magnetization 

  free energy =  -0.179341889225E+04  energy without entropy=  -0.179341889110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0656
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0311: real time      1.0383
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4658880E-02  (-0.4659927E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1458351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0571
  0.0571

  free energy =  -0.179342355113E+04  energy without entropy=  -0.179342355001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.1723: real time      1.1809
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5874: real time      1.5985

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.5743647E-03  (-0.6124005E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1463827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3018
  0.3655  0.2380

  free energy =  -0.179342412550E+04  energy without entropy=  -0.179342412438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2956: real time      0.2971
  RMM-DIIS:  cpu time      0.9273: real time      0.9343
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4043: real time      1.4139

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.1129383E-03  (-0.1054723E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1467463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  0.5690  0.5061  0.5061

  free energy =  -0.179342423844E+04  energy without entropy=  -0.179342423732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.6907: real time      0.6968
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0494: real time      1.0580

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4975661E-04  (-0.1837366E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1467463 magnetization 

  free energy =  -0.179342428819E+04  energy without entropy=  -0.179342428705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6249: real time      0.6285
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.42428819 eV

  energy  without entropy=    -1793.42428705  energy(sigma->0) =    -1793.42428762
 
 d Force =-0.7920729E-01[-0.146E+00,-0.127E-01]  d Energy =-0.7817249E-01-0.103E-02
 d Force = 0.4195511E+01[ 0.375E+01, 0.465E+01]  d Ewald  = 0.4195964E+01-0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.682136    0.952903
  FORCE total and by dimension   16.504762    4.529478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.424288  see above
  kinetic energy EKIN   =        11.228390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195898 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.965
    WAVPRE:  cpu time      0.1845: real time      0.2374
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135901.07 KBytes
  max/ min on nodes  :       7050.78       4278.38

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time     10.5422: real time     10.6734


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.5322: real time      2.5504
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6572: real time      2.6764

 eigenvalue-minimisations  :  2508
 total energy-change (2. order) : 0.1443220E+00  (-0.3414356E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1523752 magnetization 

  free energy =  -0.179327991642E+04  energy without entropy=  -0.179327991348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0461: real time      1.0542
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4570: real time      1.4677

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2086471E-02  (-0.4397338E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1499334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0227
  3.0227

  free energy =  -0.179328200289E+04  energy without entropy=  -0.179328199993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.0297: real time      1.0375
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4486

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.7253040E-04  (-0.1410542E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1456177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7342
  1.0487  2.4197

  free energy =  -0.179328193036E+04  energy without entropy=  -0.179328192807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0578: real time      1.0655
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4709: real time      1.4823

 eigenvalue-minimisations  :  1534
 total energy-change (2. order) : 0.3131457E-03  (-0.2788570E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1472490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7447
  2.6233  0.9818  1.6290

  free energy =  -0.179328161721E+04  energy without entropy=  -0.179328161488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0280: real time      1.0359
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3896: real time      1.4002

 eigenvalue-minimisations  :  1443
 total energy-change (2. order) :-0.4719313E-04  (-0.9986693E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1472490 magnetization 

  free energy =  -0.179328166441E+04  energy without entropy=  -0.179328166218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.28166441 eV

  energy  without entropy=    -1793.28166218  energy(sigma->0) =    -1793.28166329
 
 d Force =-0.1433824E+00[-0.211E+00,-0.762E-01]  d Energy =-0.1426238E+00-0.759E-03
 d Force = 0.3722133E+01[ 0.328E+01, 0.416E+01]  d Ewald  = 0.3722521E+01-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.977697    0.960133
  FORCE total and by dimension   16.629998    4.897856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.281664  see above
  kinetic energy EKIN   =        11.085421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196244 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1927: real time      0.1991
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135910.29 KBytes
  max/ min on nodes  :       7050.10       4277.88

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      9.7604: real time      9.8405


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.5826: real time      2.6018
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7088: real time      2.7290

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.2052530E+00  (-0.4075500E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1420486 magnetization 

  free energy =  -0.179307636424E+04  energy without entropy=  -0.179307636021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.0223: real time      1.0303
    ORTHCH:  cpu time      0.0560: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1418656E-03  (-0.5123526E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1489474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8279
  1.8279

  free energy =  -0.179307622237E+04  energy without entropy=  -0.179307621812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2471: real time      0.2491
  RMM-DIIS:  cpu time      1.1598: real time      1.1710
    ORTHCH:  cpu time      0.0626: real time      0.0634
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6366

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1448648E-03  (-0.1296631E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1527584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6272
  0.9695  2.2848

  free energy =  -0.179307607751E+04  energy without entropy=  -0.179307607269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1180: real time      0.1192
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.3602: real time      0.3631
  RMM-DIIS:  cpu time      1.2641: real time      1.2758
    ORTHCH:  cpu time      0.0634: real time      0.0638
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0638: real time      0.0642
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8856: real time      1.9024

 eigenvalue-minimisations  :  1665
 total energy-change (2. order) :-0.2629631E-03  (-0.3590386E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1528776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  2.2980  0.9789  1.3442

  free energy =  -0.179307634047E+04  energy without entropy=  -0.179307633501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1044
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3266: real time      0.3288
  RMM-DIIS:  cpu time      0.9191: real time      0.9266
    ORTHCH:  cpu time      0.0624: real time      0.0629
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4424

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) : 0.1547674E-04  (-0.5079431E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1528776 magnetization 

  free energy =  -0.179307632499E+04  energy without entropy=  -0.179307631972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.6787: real time      0.6842
    FORCOR:  cpu time      0.1167: real time      0.1173
    FORHAR:  cpu time      0.0581: real time      0.0587
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.07632499 eV

  energy  without entropy=    -1793.07631972  energy(sigma->0) =    -1793.07632236
 
 d Force =-0.2055227E+00[-0.273E+00,-0.138E+00]  d Energy =-0.2053394E+00-0.183E-03
 d Force = 0.3320834E+01[ 0.290E+01, 0.374E+01]  d Ewald  = 0.3321150E+01-0.316E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.286029    0.978676
  FORCE total and by dimension   16.951160    5.248918
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.076325  see above
  kinetic energy EKIN   =        10.880790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195535 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.029
    WAVPRE:  cpu time      0.2034: real time      0.2817
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135913.50 KBytes
  max/ min on nodes  :       7048.64       4276.26

    ORTHCH:  cpu time      0.2757: real time      0.2784
     LOOP+:  cpu time     10.6411: real time     10.8083


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0641
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.9465: real time      2.9727
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0602: real time      0.0606
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0859: real time      3.1137

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.2628570E+00  (-0.4222929E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1597919 magnetization 

  free energy =  -0.179281348348E+04  energy without entropy=  -0.179281347086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2527: real time      0.2544
  RMM-DIIS:  cpu time      1.0761: real time      1.0847
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5204: real time      1.5319

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4054792E-02  (-0.4565638E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1574679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2060
  0.2060

  free energy =  -0.179281753827E+04  energy without entropy=  -0.179281752537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2400: real time      0.2417
  RMM-DIIS:  cpu time      1.2913: real time      1.3050
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7343: real time      1.7510

 eigenvalue-minimisations  :  1671
 total energy-change (2. order) :-0.4054954E-03  (-0.5455932E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1567748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5025
  1.5025  1.5025

  free energy =  -0.179281794377E+04  energy without entropy=  -0.179281793100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0907
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2671: real time      0.2693
  RMM-DIIS:  cpu time      1.1428: real time      1.1534
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6571

 eigenvalue-minimisations  :  1501
 total energy-change (2. order) : 0.4084170E-04  (-0.2897333E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1578632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  2.5656  1.0147  0.8397

  free energy =  -0.179281790292E+04  energy without entropy=  -0.179281789362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0635
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.3142: real time      0.3165
  RMM-DIIS:  cpu time      1.0639: real time      1.0722
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5156: real time      1.5276

 eigenvalue-minimisations  :  1383
 total energy-change (2. order) :-0.1177509E-04  (-0.9774151E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1578632 magnetization 

  free energy =  -0.179281791470E+04  energy without entropy=  -0.179281790498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0604
    FORLOC:  cpu time      0.0433: real time      0.0435
    FORNL :  cpu time      0.6409: real time      0.6448
    FORCOR:  cpu time      0.1100: real time      0.1105
    FORHAR:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.81791470 eV

  energy  without entropy=    -1792.81790498  energy(sigma->0) =    -1792.81790984
 
 d Force =-0.2585475E+00[-0.324E+00,-0.193E+00]  d Energy =-0.2584103E+00-0.137E-03
 d Force = 0.3032002E+01[ 0.263E+01, 0.343E+01]  d Ewald  = 0.3032245E+01-0.243E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.585791    1.007177
  FORCE total and by dimension   17.444817    5.561004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.817915  see above
  kinetic energy EKIN   =        10.623560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194355 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.043 BETA=-1.050
    WAVPRE:  cpu time      0.1926: real time      0.2456
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135914.03 KBytes
  max/ min on nodes  :       7049.34       4276.86

    ORTHCH:  cpu time      0.2365: real time      0.2380
     LOOP+:  cpu time     10.9460: real time     11.0917


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.6741: real time      2.6940
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8046: real time      2.8254

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3006103E+00  (-0.4669232E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1638547 magnetization 

  free energy =  -0.179251729264E+04  energy without entropy=  -0.179251727284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0219: real time      1.0297
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4600951E-02  (-0.5426605E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1620105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8857
  0.8857

  free energy =  -0.179252189359E+04  energy without entropy=  -0.179252186910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2491: real time      0.2511
  RMM-DIIS:  cpu time      1.2294: real time      1.2436
    ORTHCH:  cpu time      0.0635: real time      0.0639
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0642: real time      0.0650
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6803: real time      1.6982

 eigenvalue-minimisations  :  1637
 total energy-change (2. order) :-0.5541468E-03  (-0.6610768E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1613695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1375
  1.1375  1.1375

  free energy =  -0.179252244774E+04  energy without entropy=  -0.179252242292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.3026: real time      0.3050
  RMM-DIIS:  cpu time      1.1325: real time      1.1431
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0654: real time      0.0658
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6572

 eigenvalue-minimisations  :  1451
 total energy-change (2. order) :-0.5953251E-04  (-0.1272272E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1617938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0213
  1.2437  1.2437  0.5764

  free energy =  -0.179252250727E+04  energy without entropy=  -0.179252248395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2633: real time      0.2652
  RMM-DIIS:  cpu time      0.7648: real time      0.7706
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1652: real time      1.1738

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.1851184E-04  (-0.1960070E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1617938 magnetization 

  free energy =  -0.179252252578E+04  energy without entropy=  -0.179252250219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0599
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6380: real time      0.6418
    FORCOR:  cpu time      0.1083: real time      0.1089
    FORHAR:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.52252578 eV

  energy  without entropy=    -1792.52250219  energy(sigma->0) =    -1792.52251398
 
 d Force =-0.2952340E+00[-0.357E+00,-0.233E+00]  d Energy =-0.2953889E+00 0.155E-03
 d Force = 0.2889094E+01[ 0.252E+01, 0.325E+01]  d Ewald  = 0.2889268E+01-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.859418    1.044114
  FORCE total and by dimension   18.084582    5.823071
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.522526  see above
  kinetic energy EKIN   =        10.330023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192503 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.051 BETA=-1.057
    WAVPRE:  cpu time      0.1895: real time      0.2337
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135908.41 KBytes
  max/ min on nodes  :       7048.45       4278.26

    ORTHCH:  cpu time      0.2357: real time      0.2372
     LOOP+:  cpu time     10.1659: real time     10.3077


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.5519: real time      2.5703
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6767: real time      2.6960

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3131937E+00  (-0.3964713E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1682650 magnetization 

  free energy =  -0.179220931360E+04  energy without entropy=  -0.179220925628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.1003: real time      1.1110
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0718: real time      0.0721
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5572: real time      1.5706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3918137E-02  (-0.4037840E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1681051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5344
  0.5344

  free energy =  -0.179221323174E+04  energy without entropy=  -0.179221317934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      1.2393: real time      1.2565
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6573: real time      1.6771

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5435255E-03  (-0.5927263E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1680770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562  0.6562

  free energy =  -0.179221377526E+04  energy without entropy=  -0.179221372335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      0.8970: real time      0.9037
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2662

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.6282891E-04  (-0.8692045E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1680770 magnetization 

  free energy =  -0.179221383809E+04  energy without entropy=  -0.179221378566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5886: real time      0.5922
    FORCOR:  cpu time      0.1017: real time      0.1028
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.21383809 eV

  energy  without entropy=    -1792.21378566  energy(sigma->0) =    -1792.21381188
 
 d Force =-0.3088954E+00[-0.365E+00,-0.253E+00]  d Energy =-0.3086877E+00-0.208E-03
 d Force = 0.2913907E+01[ 0.259E+01, 0.324E+01]  d Ewald  = 0.2914039E+01-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.089896    1.086178
  FORCE total and by dimension   18.813153    6.026939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.213838  see above
  kinetic energy EKIN   =        10.023065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190774 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.907
 mean temperature <T/S>/<1/S>  :   282.907

 Prediction of Wavefunctions ALPHA= 2.050 BETA=-1.055
    WAVPRE:  cpu time      0.1973: real time      0.2117
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135912.08 KBytes
  max/ min on nodes  :       7048.84       4278.43

    ORTHCH:  cpu time      0.2328: real time      0.2345
     LOOP+:  cpu time      8.5147: real time      8.6277


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6781: real time      2.6980
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8041: real time      2.8251

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2986646E+00  (-0.3951003E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1760722 magnetization 

  free energy =  -0.179191511064E+04  energy without entropy=  -0.179191500066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0641
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.0302: real time      1.0377
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4620

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3703914E-02  (-0.3836368E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1743729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.179191881455E+04  energy without entropy=  -0.179191870390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1623: real time      1.1707
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.5852

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.4302179E-03  (-0.4981092E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1737560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9048
  0.9048  0.9048

  free energy =  -0.179191924477E+04  energy without entropy=  -0.179191913660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.9060: real time      0.9129
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2642: real time      1.2735

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.4551533E-04  (-0.9284728E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1737560 magnetization 

  free energy =  -0.179191929029E+04  energy without entropy=  -0.179191918577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5880
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.91929029 eV

  energy  without entropy=    -1791.91918577  energy(sigma->0) =    -1791.91923803
 
 d Force =-0.2943203E+00[-0.344E+00,-0.245E+00]  d Energy =-0.2945478E+00 0.228E-03
 d Force = 0.3114989E+01[ 0.282E+01, 0.341E+01]  d Ewald  = 0.3115101E+01-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.559480    1.128890
  FORCE total and by dimension   19.552953    6.301516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.919290  see above
  kinetic energy EKIN   =         9.730729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188562 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.040 BETA=-1.045
    WAVPRE:  cpu time      0.2038: real time      0.2122
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135902.15 KBytes
  max/ min on nodes  :       7047.42       4278.75

    ORTHCH:  cpu time      0.2477: real time      0.2492
     LOOP+:  cpu time      8.4742: real time      8.5508


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.3934: real time      2.4106
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.5165: real time      2.5346

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.2542926E+00  (-0.2688039E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1820865 magnetization 

  free energy =  -0.179166495216E+04  energy without entropy=  -0.179166476124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0214: real time      1.0292
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3011914E-02  (-0.3154866E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1812017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.179166796407E+04  energy without entropy=  -0.179166775411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2651: real time      1.2768
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6741: real time      1.6884

 eigenvalue-minimisations  :  1683
 total energy-change (2. order) :-0.3922770E-03  (-0.4416559E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1807801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9467
  0.9467  0.9467

  free energy =  -0.179166835635E+04  energy without entropy=  -0.179166814466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8977: real time      0.9042
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2533: real time      1.2624

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5455207E-04  (-0.8306600E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1807801 magnetization 

  free energy =  -0.179166841090E+04  energy without entropy=  -0.179166820623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.66841090 eV

  energy  without entropy=    -1791.66820623  energy(sigma->0) =    -1791.66830857
 
 d Force =-0.2505556E+00[-0.293E+00,-0.208E+00]  d Energy =-0.2508794E+00 0.324E-03
 d Force = 0.3482345E+01[ 0.322E+01, 0.374E+01]  d Ewald  = 0.3482467E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.552564    1.168394
  FORCE total and by dimension   20.237176    7.269991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.668411  see above
  kinetic energy EKIN   =         9.482017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.186394 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.033
    WAVPRE:  cpu time      0.1928: real time      0.2000
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135905.59 KBytes
  max/ min on nodes  :       7048.15       4277.55

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.2268: real time      8.3245


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7260: real time      2.7472
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8629: real time      2.8852

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.1823327E+00  (-0.2151078E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1888049 magnetization 

  free energy =  -0.179148602370E+04  energy without entropy=  -0.179148563136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2588: real time      0.2607
  RMM-DIIS:  cpu time      1.1037: real time      1.1124
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0580: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5713

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2599134E-02  (-0.2679403E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1871113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.179148862283E+04  energy without entropy=  -0.179148820795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2438: real time      0.2465
  RMM-DIIS:  cpu time      1.2272: real time      1.2377
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0541: real time      0.0545
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6583: real time      1.6729

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.3998763E-03  (-0.4357420E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1864634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  0.7939  0.7939

  free energy =  -0.179148902271E+04  energy without entropy=  -0.179148862070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2365: real time      0.2470
  RMM-DIIS:  cpu time      0.8397: real time      0.8461
    ORTHCH:  cpu time      0.0659: real time      0.0663
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2144: real time      1.2325

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.3781163E-04  (-0.6769813E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1864634 magnetization 

  free energy =  -0.179148906052E+04  energy without entropy=  -0.179148867498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5888: real time      0.5925
    FORCOR:  cpu time      0.1129: real time      0.1133
    FORHAR:  cpu time      0.0805: real time      0.0808
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.48906052 eV

  energy  without entropy=    -1791.48867498  energy(sigma->0) =    -1791.48886775
 
 d Force =-0.1790431E+00[-0.215E+00,-0.143E+00]  d Energy =-0.1793504E+00 0.307E-03
 d Force = 0.3988055E+01[ 0.375E+01, 0.422E+01]  d Ewald  = 0.3988204E+01-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.298456    1.199343
  FORCE total and by dimension   20.773225    8.001806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.489061  see above
  kinetic energy EKIN   =         9.304410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.184651 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.018
    WAVPRE:  cpu time      0.2802: real time      0.2877
    FEWALD:  cpu time      0.0251: real time      0.0252

 real space projection operators:
  total allocation   :     135910.84 KBytes
  max/ min on nodes  :       7047.96       4277.71

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.7964: real time      8.8819


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.5463: real time      2.5651
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6710: real time      2.6906

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.8884459E-01  (-0.2175388E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1924456 magnetization 

  free energy =  -0.179140017812E+04  energy without entropy=  -0.179139948377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0860
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0352: real time      1.0439
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4728: real time      1.4842

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2448996E-02  (-0.2491660E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1925159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.179140262712E+04  energy without entropy=  -0.179140193736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1993: real time      1.2086
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6106: real time      1.6225

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.4461851E-03  (-0.4649474E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1923699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443  0.7443

  free energy =  -0.179140307330E+04  energy without entropy=  -0.179140239362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8272: real time      0.8339
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1845: real time      1.1935

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.5530007E-04  (-0.6956375E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1923699 magnetization 

  free energy =  -0.179140312860E+04  energy without entropy=  -0.179140246041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5862: real time      0.5897
    FORCOR:  cpu time      0.1025: real time      0.1031
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.40312860 eV

  energy  without entropy=    -1791.40246041  energy(sigma->0) =    -1791.40279451
 
 d Force =-0.8561524E-01[-0.118E+00,-0.536E-01]  d Energy =-0.8593192E-01 0.317E-03
 d Force = 0.4586823E+01[ 0.437E+01, 0.481E+01]  d Ewald  = 0.4587020E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.721215    1.218133
  FORCE total and by dimension   21.098690    8.422947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.403129  see above
  kinetic energy EKIN   =         9.219626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.183503 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
    WAVPRE:  cpu time      0.1925: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135908.15 KBytes
  max/ min on nodes  :       7048.70       4280.15

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.2892: real time      8.3593


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6293: real time      2.6497
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7529: real time      2.7743

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.1752125E-01  (-0.1919508E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1974944 magnetization 

  free energy =  -0.179142059455E+04  energy without entropy=  -0.179141949996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0872
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.0497: real time      1.0579
    ORTHCH:  cpu time      0.0647: real time      0.0651
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4998: real time      1.5108

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2070602E-02  (-0.2128654E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1971332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5755
  0.5755

  free energy =  -0.179142266516E+04  energy without entropy=  -0.179142151048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0652
    SETDIJ:  cpu time      0.0213: real time      0.0213
    EDDIAG:  cpu time      0.2314: real time      0.2333
  RMM-DIIS:  cpu time      1.1720: real time      1.1844
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6006: real time      1.6161

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.3379064E-03  (-0.3593895E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1968687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.7225  0.7225

  free energy =  -0.179142300306E+04  energy without entropy=  -0.179142188249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2327
  RMM-DIIS:  cpu time      0.8308: real time      0.8368
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1899: real time      1.1987

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.3543390E-04  (-0.5969882E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1968687 magnetization 

  free energy =  -0.179142303850E+04  energy without entropy=  -0.179142195618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.42303850 eV

  energy  without entropy=    -1791.42195618  energy(sigma->0) =    -1791.42249734
 
 d Force = 0.2011039E-01[-0.105E-01, 0.507E-01]  d Energy = 0.1990990E-01 0.200E-03
 d Force = 0.5220682E+01[ 0.500E+01, 0.544E+01]  d Ewald  = 0.5220917E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.773097    1.222316
  FORCE total and by dimension   21.171135    8.485169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.423038  see above
  kinetic energy EKIN   =         9.239847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.183191 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
    WAVPRE:  cpu time      0.1904: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135911.16 KBytes
  max/ min on nodes  :       7050.70       4281.22

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.3821: real time      8.5191


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7422: real time      2.7618
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8684: real time      2.8888

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1243005E+00  (-0.1843717E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1992091 magnetization 

  free energy =  -0.179154730352E+04  energy without entropy=  -0.179154567262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.0243: real time      1.0316
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4388: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946146E-02  (-0.1985604E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2005123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717

  free energy =  -0.179154924967E+04  energy without entropy=  -0.179154759852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1692: real time      1.1778
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5808: real time      1.5919

 eigenvalue-minimisations  :  1687
 total energy-change (2. order) :-0.3170531E-03  (-0.3349946E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2010192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  0.7929  0.7929

  free energy =  -0.179154956672E+04  energy without entropy=  -0.179154794433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      0.8002: real time      0.8066
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1614: real time      1.1700

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.3792675E-04  (-0.5602386E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2010192 magnetization 

  free energy =  -0.179154960465E+04  energy without entropy=  -0.179154802508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5866: real time      0.5902
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.54960465 eV

  energy  without entropy=    -1791.54802508  energy(sigma->0) =    -1791.54881486
 
 d Force = 0.1267390E+00[ 0.947E-01, 0.159E+00]  d Energy = 0.1265661E+00 0.173E-03
 d Force = 0.5826332E+01[ 0.559E+01, 0.606E+01]  d Ewald  = 0.5826582E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.444451    1.212115
  FORCE total and by dimension   20.994455    8.175913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.549605  see above
  kinetic energy EKIN   =         9.365987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.183617 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.976
    WAVPRE:  cpu time      0.1857: real time      0.2287
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135912.02 KBytes
  max/ min on nodes  :       7048.29       4282.70

    ORTHCH:  cpu time      0.2280: real time      0.2294
     LOOP+:  cpu time      8.3959: real time      8.4993


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.5897: real time      2.6096
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.7154: real time      2.7362

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2202798E+00  (-0.2168904E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2024387 magnetization 

  free energy =  -0.179176984654E+04  energy without entropy=  -0.179176767593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0562: real time      1.0653
    ORTHCH:  cpu time      0.0883: real time      0.0892
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5069: real time      1.5195

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2124094E-02  (-0.2184352E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2036064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.179177197064E+04  energy without entropy=  -0.179176963814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0982
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2342
  RMM-DIIS:  cpu time      1.1945: real time      1.2046
    ORTHCH:  cpu time      0.0694: real time      0.0697
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0742: real time      0.0745
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6844: real time      1.6975

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.3566586E-03  (-0.3809301E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2038721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  0.8024  0.8024

  free energy =  -0.179177232730E+04  energy without entropy=  -0.179177008671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0649
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2579: real time      0.2596
  RMM-DIIS:  cpu time      0.8223: real time      0.8285
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2139: real time      1.2227

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.3398208E-04  (-0.5925205E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2038721 magnetization 

  free energy =  -0.179177236128E+04  energy without entropy=  -0.179177019110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5849: real time      0.5885
    FORCOR:  cpu time      0.1039: real time      0.1042
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1791.77236128 eV

  energy  without entropy=    -1791.77019110  energy(sigma->0) =    -1791.77127619
 
 d Force = 0.2229534E+00[ 0.187E+00, 0.259E+00]  d Energy = 0.2227566E+00 0.197E-03
 d Force = 0.6343858E+01[ 0.608E+01, 0.660E+01]  d Ewald  = 0.6344085E+01-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.770713    1.189810
  FORCE total and by dimension   20.608119    7.525830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1791.772361  see above
  kinetic energy EKIN   =         9.587774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.184587 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.966
    WAVPRE:  cpu time      0.1854: real time      0.2278
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135917.53 KBytes
  max/ min on nodes  :       7050.31       4284.29

    ORTHCH:  cpu time      0.2243: real time      0.2260
     LOOP+:  cpu time      8.4620: real time      8.5886


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0800
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7193: real time      2.7407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8727: real time      2.8951

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2968589E+00  (-0.2857891E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2032853 magnetization 

  free energy =  -0.179206918618E+04  energy without entropy=  -0.179206636479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2540: real time      0.2556
  RMM-DIIS:  cpu time      1.0747: real time      1.0828
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5199: real time      1.5309

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2396236E-02  (-0.2441736E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2053719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.179207158242E+04  energy without entropy=  -0.179206876776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0659
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2409: real time      0.2427
  RMM-DIIS:  cpu time      1.1908: real time      1.2001
    ORTHCH:  cpu time      0.0577: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6343

 eigenvalue-minimisations  :  1701
 total energy-change (2. order) :-0.3828565E-03  (-0.4068249E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2061940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  0.7660  0.7660

  free energy =  -0.179207196528E+04  energy without entropy=  -0.179206919021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8453: real time      0.8517
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2062: real time      1.2149

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.4791167E-04  (-0.6883598E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2061940 magnetization 

  free energy =  -0.179207201319E+04  energy without entropy=  -0.179206927666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5890: real time      0.5927
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.07201319 eV

  energy  without entropy=    -1792.06927666  energy(sigma->0) =    -1792.07064492
 
 d Force = 0.2999008E+00[ 0.258E+00, 0.342E+00]  d Energy = 0.2996519E+00 0.249E-03
 d Force = 0.6724919E+01[ 0.643E+01, 0.702E+01]  d Ewald  = 0.6725083E+01-0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.981028    1.159275
  FORCE total and by dimension   20.079233    6.598998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.072013  see above
  kinetic energy EKIN   =         9.886158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.185856 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.960
    WAVPRE:  cpu time      0.1901: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135916.47 KBytes
  max/ min on nodes  :       7051.98       4284.54

    ORTHCH:  cpu time      0.2647: real time      0.2663
     LOOP+:  cpu time      8.6074: real time      8.7051


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0762
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.9050: real time      3.9302
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0470: real time      4.0733

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3490805E+00  (-0.3036387E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2051286 magnetization 

  free energy =  -0.179242104574E+04  energy without entropy=  -0.179241780616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0467: real time      1.0551
    ORTHCH:  cpu time      0.0559: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4556: real time      1.4676

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2659149E-02  (-0.2706734E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2072299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  0.5760

  free energy =  -0.179242370489E+04  energy without entropy=  -0.179242029310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.3317: real time      1.3431
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0636: real time      0.0640
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7592: real time      1.7736

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4537606E-03  (-0.4832723E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2078584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067  0.7067

  free energy =  -0.179242415865E+04  energy without entropy=  -0.179242085583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0875
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2604: real time      0.2622
  RMM-DIIS:  cpu time      0.8824: real time      0.8892
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2798: real time      1.3127

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.4383072E-04  (-0.7062026E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2078584 magnetization 

  free energy =  -0.179242420248E+04  energy without entropy=  -0.179242093385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0596
    FORLOC:  cpu time      0.0429: real time      0.0431
    FORNL :  cpu time      0.6456: real time      0.6493
    FORCOR:  cpu time      0.1099: real time      0.1104
    FORHAR:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.42420248 eV

  energy  without entropy=    -1792.42093385  energy(sigma->0) =    -1792.42256816
 
 d Force = 0.3523583E+00[ 0.304E+00, 0.401E+00]  d Energy = 0.3521893E+00 0.169E-03
 d Force = 0.6937736E+01[ 0.661E+01, 0.727E+01]  d Ewald  = 0.6937807E+01-0.708E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.895794    1.124400
  FORCE total and by dimension   19.475186    6.234692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.424202  see above
  kinetic energy EKIN   =        10.236870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187332 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.959
    WAVPRE:  cpu time      0.1964: real time      0.2049
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135925.11 KBytes
  max/ min on nodes  :       7051.66       4285.60

    ORTHCH:  cpu time      0.2390: real time      0.2406
     LOOP+:  cpu time      9.9983: real time     10.1035


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.5141: real time      2.5327
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6441: real time      2.6637

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.3747107E+00  (-0.3862355E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2059880 magnetization 

  free energy =  -0.179279886935E+04  energy without entropy=  -0.179279516560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0225: real time      1.0303
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3146101E-02  (-0.3193852E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2079814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.5295

  free energy =  -0.179280201545E+04  energy without entropy=  -0.179279837830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.2305: real time      1.2400
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6545

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5758525E-03  (-0.6071032E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2089946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6947
  0.6947  0.6947

  free energy =  -0.179280259130E+04  energy without entropy=  -0.179279897416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9637: real time      0.9711
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3244: real time      1.3343

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.6400089E-04  (-0.9379876E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2089946 magnetization 

  free energy =  -0.179280265530E+04  energy without entropy=  -0.179279907640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0708: real time      0.0711
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5862
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1792.80265530 eV

  energy  without entropy=    -1792.79907640  energy(sigma->0) =    -1792.80086585
 
 d Force = 0.3787613E+00[ 0.324E+00, 0.434E+00]  d Energy = 0.3784528E+00 0.308E-03
 d Force = 0.6968968E+01[ 0.660E+01, 0.734E+01]  d Ewald  = 0.6968949E+01 0.186E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.661047    1.089043
  FORCE total and by dimension   18.862786    6.154634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1792.802655  see above
  kinetic energy EKIN   =        10.614045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188611 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   250.116
 mean temperature <T/S>/<1/S>  :   250.116

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.961
    WAVPRE:  cpu time      0.1950: real time      0.2312
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135930.45 KBytes
  max/ min on nodes  :       7050.48       4285.41

    ORTHCH:  cpu time      0.2577: real time      0.2595
     LOOP+:  cpu time      8.4469: real time      8.5464


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.5776: real time      2.5987
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7163: real time      2.7383

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3760139E+00  (-0.3981990E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2058271 magnetization 

  free energy =  -0.179317860520E+04  energy without entropy=  -0.179317491329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0867
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0238: real time      1.0318
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0012
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3591978E-02  (-0.3666399E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2090199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5483
  0.5483

  free energy =  -0.179318219718E+04  energy without entropy=  -0.179317820041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2319
  RMM-DIIS:  cpu time      1.2045: real time      1.2148
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6309

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.6723147E-03  (-0.7114566E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2100455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.7587  0.7587

  free energy =  -0.179318286949E+04  energy without entropy=  -0.179317903309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8734: real time      0.8800
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2848: real time      1.2940

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.5830548E-04  (-0.1011217E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2098311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.8567  0.8567  0.3356

  free energy =  -0.179318292780E+04  energy without entropy=  -0.179317908541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      0.6872: real time      0.6924
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0460: real time      1.0539

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.1579801E-04  (-0.1842027E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2098311 magnetization 

  free energy =  -0.179318294359E+04  energy without entropy=  -0.179317911114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0388: real time      0.0390
    FORNL :  cpu time      0.5836: real time      0.6276
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.18294359 eV

  energy  without entropy=    -1793.17911114  energy(sigma->0) =    -1793.18102736
 
 d Force = 0.3804253E+00[ 0.320E+00, 0.441E+00]  d Energy = 0.3802883E+00 0.137E-03
 d Force = 0.6822256E+01[ 0.642E+01, 0.722E+01]  d Ewald  = 0.6822170E+01 0.854E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.253509    1.056234
  FORCE total and by dimension   18.294511    5.906472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.182944  see above
  kinetic energy EKIN   =        10.993085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189858 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.968
    WAVPRE:  cpu time      0.1844: real time      0.2297
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135924.91 KBytes
  max/ min on nodes  :       7049.53       4284.03

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      9.4656: real time      9.6254


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8233: real time      2.8455
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9586: real time      2.9817

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3572522E+00  (-0.4283509E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2075748 magnetization 

  free energy =  -0.179354018003E+04  energy without entropy=  -0.179353618561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0984
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2607: real time      0.2624
  RMM-DIIS:  cpu time      1.0928: real time      1.1008
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5841: real time      1.5951

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3563575E-02  (-0.3654842E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2089711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243

  free energy =  -0.179354374360E+04  energy without entropy=  -0.179354012449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2442: real time      0.2458
  RMM-DIIS:  cpu time      1.2183: real time      1.2271
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6489: real time      1.6613

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.4998915E-03  (-0.5483708E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2104634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8843
  0.8843  0.8843

  free energy =  -0.179354424349E+04  energy without entropy=  -0.179354044883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2372: real time      0.2393
  RMM-DIIS:  cpu time      0.9758: real time      0.9823
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3419: real time      1.3514

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.5746576E-04  (-0.8944710E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2104634 magnetization 

  free energy =  -0.179354430096E+04  energy without entropy=  -0.179354061751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5899: real time      0.5933
    FORCOR:  cpu time      0.1056: real time      0.1060
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.54430096 eV

  energy  without entropy=    -1793.54061751  energy(sigma->0) =    -1793.54245923
 
 d Force = 0.3613790E+00[ 0.297E+00, 0.426E+00]  d Energy = 0.3613574E+00 0.216E-04
 d Force = 0.6515105E+01[ 0.608E+01, 0.695E+01]  d Ewald  = 0.6514989E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.678664    1.028724
  FORCE total and by dimension   17.818026    5.518086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.544301  see above
  kinetic energy EKIN   =        11.353372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190929 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.1901: real time      0.1989
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135923.60 KBytes
  max/ min on nodes  :       7051.56       4284.27

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.8872: real time      8.9817


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.5834: real time      2.6009
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7072: real time      2.7256

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.3218716E+00  (-0.3860951E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2071565 magnetization 

  free energy =  -0.179386611514E+04  energy without entropy=  -0.179386267827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.1206: real time      1.1303
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0652: real time      0.0657
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5550: real time      1.5679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3669242E-02  (-0.3738324E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2110637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.179386978438E+04  energy without entropy=  -0.179386576389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0644
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2677: real time      0.2699
  RMM-DIIS:  cpu time      1.3184: real time      1.3309
    ORTHCH:  cpu time      0.0621: real time      0.0624
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7921: real time      1.8086

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4800109E-03  (-0.5334347E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2108295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763  0.6763

  free energy =  -0.179387026439E+04  energy without entropy=  -0.179386668596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0640
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2689: real time      0.2707
  RMM-DIIS:  cpu time      0.9410: real time      0.9484
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3485: real time      1.3590

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.6278486E-04  (-0.8106678E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2108295 magnetization 

  free energy =  -0.179387032718E+04  energy without entropy=  -0.179386658325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0609: real time      0.0612
    FORLOC:  cpu time      0.0430: real time      0.0432
    FORNL :  cpu time      0.6397: real time      0.6478
    FORCOR:  cpu time      0.1098: real time      0.1103
    FORHAR:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1793.87032718 eV

  energy  without entropy=    -1793.86658325  energy(sigma->0) =    -1793.86845521
 
 d Force = 0.3262734E+00[ 0.258E+00, 0.394E+00]  d Energy = 0.3260262E+00 0.247E-03
 d Force = 0.6075302E+01[ 0.562E+01, 0.653E+01]  d Ewald  = 0.6075194E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0880


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.144517    1.008058
  FORCE total and by dimension   17.460074    5.007783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1793.870327  see above
  kinetic energy EKIN   =        11.678899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191428 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.988
    WAVPRE:  cpu time      0.1908: real time      0.2200
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.41 KBytes
  max/ min on nodes  :       7050.03       4286.53

    ORTHCH:  cpu time      0.2390: real time      0.2406
     LOOP+:  cpu time      8.8505: real time      8.9618


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.9402: real time      2.9612
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0684: real time      3.0903

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.2748106E+00  (-0.4864925E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2105459 magnetization 

  free energy =  -0.179414507498E+04  energy without entropy=  -0.179414160943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0811
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0255: real time      1.0337
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4619: real time      1.4727

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4078322E-02  (-0.4113766E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2101808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4942
  0.4942

  free energy =  -0.179414915330E+04  energy without entropy=  -0.179414611507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2320
  RMM-DIIS:  cpu time      1.1727: real time      1.1818
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5829: real time      1.5956

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.5514335E-03  (-0.6041543E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2110414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4660
  0.4660  0.4660

  free energy =  -0.179414970473E+04  energy without entropy=  -0.179414644253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.9065: real time      0.9133
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3168: real time      1.3264

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.8977812E-04  (-0.1072062E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2111139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4520
  0.4877  0.4877  0.3805

  free energy =  -0.179414979451E+04  energy without entropy=  -0.179414654043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.6765: real time      0.6821
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0317: real time      1.0395

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.7995492E-05  (-0.1468343E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2111139 magnetization 

  free energy =  -0.179414980251E+04  energy without entropy=  -0.179414651954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5847
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.14980251 eV

  energy  without entropy=    -1794.14651954  energy(sigma->0) =    -1794.14816102
 
 d Force = 0.2793130E+00[ 0.209E+00, 0.350E+00]  d Energy = 0.2794753E+00-0.162E-03
 d Force = 0.5536644E+01[ 0.507E+01, 0.600E+01]  d Ewald  = 0.5536592E+01 0.513E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.544711    0.995619
  FORCE total and by dimension   17.244620    4.427777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.149803  see above
  kinetic energy EKIN   =        11.957832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191970 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1848: real time      0.2384
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135925.33 KBytes
  max/ min on nodes  :       7048.96       4288.77

    ORTHCH:  cpu time      0.2261: real time      0.2279
     LOOP+:  cpu time      9.8005: real time      9.9281


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.4821: real time      2.5016
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6052: real time      2.6257

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.2221895E+00  (-0.3988970E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2091177 magnetization 

  free energy =  -0.179437198404E+04  energy without entropy=  -0.179436924725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      1.0756: real time      1.0839
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0711: real time      0.0714
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5063: real time      1.5178

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4097764E-02  (-0.4122856E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2130930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2171
  0.2171

  free energy =  -0.179437608180E+04  energy without entropy=  -0.179437247972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2452: real time      0.2468
  RMM-DIIS:  cpu time      1.2339: real time      1.2434
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6681: real time      1.6805

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.5638449E-03  (-0.6269356E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2132847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2994
  0.2994  0.2994

  free energy =  -0.179437664565E+04  energy without entropy=  -0.179437326884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.8693: real time      0.8755
  RMM-DIIS:  cpu time      0.8941: real time      0.9011
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8926: real time      1.9067

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.7249078E-04  (-0.8926774E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2132847 magnetization 

  free energy =  -0.179437671814E+04  energy without entropy=  -0.179437333716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0531
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5881: real time      0.5915
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.37671814 eV

  energy  without entropy=    -1794.37333716  energy(sigma->0) =    -1794.37502765
 
 d Force = 0.2265083E+00[ 0.156E+00, 0.297E+00]  d Energy = 0.2269156E+00-0.407E-03
 d Force = 0.4934566E+01[ 0.446E+01, 0.541E+01]  d Ewald  = 0.4934591E+01-0.252E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.916515    0.991275
  FORCE total and by dimension   17.169391    3.810438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.376718  see above
  kinetic energy EKIN   =        12.184311
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192407 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.006
    WAVPRE:  cpu time      0.1997: real time      0.2391
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135929.41 KBytes
  max/ min on nodes  :       7050.57       4290.04

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      9.0353: real time      9.1448


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6070: real time      2.6267
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7319: real time      2.7526

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.1683962E+00  (-0.4889125E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2167575 magnetization 

  free energy =  -0.179454504184E+04  energy without entropy=  -0.179454115718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0475: real time      1.0550
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4719

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4341486E-02  (-0.4524072E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2080613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1480
  0.1480

  free energy =  -0.179454938332E+04  energy without entropy=  -0.179454791778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1853: real time      1.1942
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5983: real time      1.6098

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4908449E-03  (-0.6640310E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2086333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3780
  0.3780  0.3780

  free energy =  -0.179454987417E+04  energy without entropy=  -0.179454804551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.9030: real time      0.9105
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3157: real time      1.3259

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5743546E-04  (-0.1000330E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2087960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.7762  0.7762  0.4722

  free energy =  -0.179454993160E+04  energy without entropy=  -0.179454803721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.6816: real time      0.6871
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0375: real time      1.0454

 eigenvalue-minimisations  :   951
 total energy-change (2. order) : 0.6927228E-04  (-0.2161795E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2087960 magnetization 

  free energy =  -0.179454986233E+04  energy without entropy=  -0.179454777479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0529
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5858
    FORCOR:  cpu time      0.1037: real time      0.1044
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.54986233 eV

  energy  without entropy=    -1794.54777479  energy(sigma->0) =    -1794.54881856
 
 d Force = 0.1725732E+00[ 0.101E+00, 0.244E+00]  d Energy = 0.1731442E+00-0.571E-03
 d Force = 0.4305601E+01[ 0.383E+01, 0.478E+01]  d Ewald  = 0.4305719E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.059828    0.994839
  FORCE total and by dimension   17.231124    3.548658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.549862  see above
  kinetic energy EKIN   =        12.357179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192683 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1841: real time      0.2225
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135917.51 KBytes
  max/ min on nodes  :       7050.00       4292.63

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      9.4804: real time      9.6116


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6251: real time      2.6443
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7481: real time      2.7703

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1207208E+00  (-0.4905807E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2131536 magnetization 

  free energy =  -0.179467065235E+04  energy without entropy=  -0.179466792867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0975: real time      1.1058
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5089: real time      1.5199

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447062E-02  (-0.4607476E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2097079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4574
  1.4574

  free energy =  -0.179467209942E+04  energy without entropy=  -0.179467056786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2265: real time      0.2282
  RMM-DIIS:  cpu time      1.1243: real time      1.1337
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5396: real time      1.5518

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.4235119E-03  (-0.9241081E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2138068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4102
  0.9495  1.8708

  free energy =  -0.179467252293E+04  energy without entropy=  -0.179466994475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0640
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2669: real time      0.2702
  RMM-DIIS:  cpu time      1.1620: real time      1.1709
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6294: real time      1.6431

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.5459156E-04  (-0.1762026E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2110257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3079
  2.1616  1.0696  0.6924

  free energy =  -0.179467257752E+04  energy without entropy=  -0.179467064645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0906
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2530: real time      0.2547
  RMM-DIIS:  cpu time      0.7717: real time      0.7776
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1964

 eigenvalue-minimisations  :  1021
 total energy-change (2. order) : 0.4805624E-06  (-0.3726357E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2110257 magnetization 

  free energy =  -0.179467257704E+04  energy without entropy=  -0.179466997226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6164: real time      0.6234
    FORCOR:  cpu time      0.1039: real time      0.1124
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.67257704 eV

  energy  without entropy=    -1794.66997226  energy(sigma->0) =    -1794.67127465
 
 d Force = 0.1221990E+00[ 0.527E-01, 0.192E+00]  d Energy = 0.1227147E+00-0.516E-03
 d Force = 0.3681414E+01[ 0.321E+01, 0.415E+01]  d Ewald  = 0.3681622E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.442672    1.005030
  FORCE total and by dimension   17.407624    3.758931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.672577  see above
  kinetic energy EKIN   =        12.479945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192632 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.017
    WAVPRE:  cpu time      0.1870: real time      0.2212
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135917.89 KBytes
  max/ min on nodes  :       7048.48       4293.88

    ORTHCH:  cpu time      0.2315: real time      0.2330
     LOOP+:  cpu time     10.0083: real time     10.1333


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6726: real time      2.6945
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7998: real time      2.8227

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.7645417E-01  (-0.5291118E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2075486 magnetization 

  free energy =  -0.179474903168E+04  energy without entropy=  -0.179474763801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0207: real time      1.0287
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2976612E-02  (-0.4602107E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2168264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497

  free energy =  -0.179475200830E+04  energy without entropy=  -0.179474843908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2340
  RMM-DIIS:  cpu time      1.2042: real time      1.2132
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6308

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) : 0.3716745E-04  (-0.6103723E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2116226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1592
  1.1592  1.1592

  free energy =  -0.179475197113E+04  energy without entropy=  -0.179475002346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2672: real time      0.2689
  RMM-DIIS:  cpu time      1.6812: real time      1.6905
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1276: real time      2.1399

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3064816E-04  (-0.2168991E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2157860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2615
  1.9805  1.2492  0.5549

  free energy =  -0.179475200178E+04  energy without entropy=  -0.179474910077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0975
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2244: real time      0.2262
  RMM-DIIS:  cpu time      0.7884: real time      0.7950
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1782: real time      1.1887

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) : 0.8521066E-04  (-0.6273806E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2157860 magnetization 

  free energy =  -0.179475191657E+04  energy without entropy=  -0.179475016893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0522
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.7154: real time      0.7219
    FORCOR:  cpu time      0.1306: real time      0.1313
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.75191657 eV

  energy  without entropy=    -1794.75016893  energy(sigma->0) =    -1794.75104275
 
 d Force = 0.7899756E-01[ 0.104E-01, 0.148E+00]  d Energy = 0.7933953E-01-0.342E-03
 d Force = 0.3091663E+01[ 0.264E+01, 0.355E+01]  d Ewald  = 0.3091934E+01-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.748014    1.021459
  FORCE total and by dimension   17.692194    4.203022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.751917  see above
  kinetic energy EKIN   =        12.559760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192156 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.021
    WAVPRE:  cpu time      0.2119: real time      0.2186
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135913.74 KBytes
  max/ min on nodes  :       7049.01       4294.50

    ORTHCH:  cpu time      0.2533: real time      0.2552
     LOOP+:  cpu time     10.7414: real time     10.8328


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time      2.7666: real time      2.7892
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9031: real time      2.9267

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.4221469E-01  (-0.3390369E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2124305 magnetization 

  free energy =  -0.179479421647E+04  energy without entropy=  -0.179479255459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2811: real time      0.2831
  RMM-DIIS:  cpu time      1.0410: real time      1.0491
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5096: real time      1.5209

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3194292E-02  (-0.3664390E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2119849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8375
  0.8375

  free energy =  -0.179479741076E+04  energy without entropy=  -0.179479583817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.1707: real time      1.1798
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5833: real time      1.5953

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.4421975E-03  (-0.5330823E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2113511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1951
  1.1951  1.1951

  free energy =  -0.179479785296E+04  energy without entropy=  -0.179479634193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9225: real time      0.9301
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2791: real time      1.2891

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.5748908E-04  (-0.8859716E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2113511 magnetization 

  free energy =  -0.179479791045E+04  energy without entropy=  -0.179479618801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5867: real time      0.5902
    FORCOR:  cpu time      0.1032: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.79791045 eV

  energy  without entropy=    -1794.79618801  energy(sigma->0) =    -1794.79704923
 
 d Force = 0.4586335E-01[-0.202E-01, 0.112E+00]  d Energy = 0.4599388E-01-0.131E-03
 d Force = 0.2558990E+01[ 0.212E+01, 0.300E+01]  d Ewald  = 0.2559297E+01-0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.862950    1.041988
  FORCE total and by dimension   18.047755    4.772287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.797910  see above
  kinetic energy EKIN   =        12.606603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191308 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.025
    WAVPRE:  cpu time      0.1933: real time      0.2005
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135913.05 KBytes
  max/ min on nodes  :       7048.70       4295.65

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.6283: real time      8.7040


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7642: real time      2.7855
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8900: real time      2.9122

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.2106343E-01  (-0.4054899E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2132842 magnetization 

  free energy =  -0.179481891639E+04  energy without entropy=  -0.179481748584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2360: real time      0.2374
  RMM-DIIS:  cpu time      1.0733: real time      1.0807
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5046

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3728773E-02  (-0.3980034E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2104411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.179482264516E+04  energy without entropy=  -0.179482150065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2386: real time      0.2401
  RMM-DIIS:  cpu time      1.1516: real time      1.1607
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6070

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.4738356E-03  (-0.5434417E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2105940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  0.8016  0.8016

  free energy =  -0.179482311900E+04  energy without entropy=  -0.179482179034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0860
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.9438: real time      0.9517
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3305: real time      1.3410

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.5437900E-04  (-0.9574372E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2105940 magnetization 

  free energy =  -0.179482317337E+04  energy without entropy=  -0.179482187722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.5863: real time      0.5945
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.82317337 eV

  energy  without entropy=    -1794.82187722  energy(sigma->0) =    -1794.82252530
 
 d Force = 0.2517118E-01[-0.388E-01, 0.892E-01]  d Energy = 0.2526293E-01-0.918E-04
 d Force = 0.2102865E+01[ 0.169E+01, 0.252E+01]  d Ewald  = 0.2103162E+01-0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.277416    1.066093
  FORCE total and by dimension   18.465276    5.210331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.823173  see above
  kinetic energy EKIN   =        12.632902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190271 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.567
 mean temperature <T/S>/<1/S>  :   312.567

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.029
    WAVPRE:  cpu time      0.1942: real time      0.2301
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135909.58 KBytes
  max/ min on nodes  :       7044.51       4299.59

    ORTHCH:  cpu time      0.2243: real time      0.2258
     LOOP+:  cpu time      8.6608: real time      8.7668


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6441: real time      2.6630
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7671: real time      2.7868

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1545000E-01  (-0.3261923E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2095559 magnetization 

  free energy =  -0.179483856900E+04  energy without entropy=  -0.179483746801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0541: real time      1.0613
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4674: real time      1.4773

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3126331E-02  (-0.3181711E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2102586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4360
  0.4360

  free energy =  -0.179484169533E+04  energy without entropy=  -0.179484044689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0632
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.1480: real time      1.1564
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5583: real time      1.5736

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.4036390E-03  (-0.4447443E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2098399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932  0.6932

  free energy =  -0.179484209897E+04  energy without entropy=  -0.179484094379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.9338: real time      0.9427
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2997: real time      1.3110

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5360037E-04  (-0.7864196E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2098399 magnetization 

  free energy =  -0.179484215257E+04  energy without entropy=  -0.179484103737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0644
    FORLOC:  cpu time      0.0461: real time      0.0463
    FORNL :  cpu time      0.6891: real time      0.6946
    FORCOR:  cpu time      0.1184: real time      0.1193
    FORHAR:  cpu time      0.0595: real time      0.0598
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.84215257 eV

  energy  without entropy=    -1794.84103737  energy(sigma->0) =    -1794.84159497
 
 d Force = 0.1865855E-01[-0.422E-01, 0.795E-01]  d Energy = 0.1897919E-01-0.321E-03
 d Force = 0.1733453E+01[ 0.134E+01, 0.213E+01]  d Ewald  = 0.1733698E+01-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.651531    1.090469
  FORCE total and by dimension   18.887479    5.468595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.842153  see above
  kinetic energy EKIN   =        12.652692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189460 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.031
    WAVPRE:  cpu time      0.2142: real time      0.2223
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135920.66 KBytes
  max/ min on nodes  :       7042.93       4302.14

    ORTHCH:  cpu time      0.2607: real time      0.2629
     LOOP+:  cpu time      8.6635: real time      8.7420


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      3.1094: real time      3.1378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2537: real time      3.2833

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2377142E-01  (-0.3190904E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2092091 magnetization 

  free energy =  -0.179486587039E+04  energy without entropy=  -0.179486488884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0830
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.2707: real time      0.2730
  RMM-DIIS:  cpu time      1.1527: real time      1.1634
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0633: real time      0.0641
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6518: real time      1.6670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3249136E-02  (-0.3417283E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2064765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616

  free energy =  -0.179486911952E+04  energy without entropy=  -0.179486838587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2684: real time      0.2714
  RMM-DIIS:  cpu time      1.3428: real time      1.3585
    ORTHCH:  cpu time      0.0639: real time      0.0642
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0644: real time      0.0653
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8190: real time      1.8395

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.5424200E-03  (-0.5948028E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2063082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8852
  0.8852  0.8852

  free energy =  -0.179486966194E+04  energy without entropy=  -0.179486883486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0653
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.3037: real time      0.3062
  RMM-DIIS:  cpu time      1.0642: real time      1.0740
    ORTHCH:  cpu time      0.0654: real time      0.0657
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5111: real time      1.5256

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.3396349E-04  (-0.9201817E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2063082 magnetization 

  free energy =  -0.179486969590E+04  energy without entropy=  -0.179486880595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0657: real time      0.0664
    FORLOC:  cpu time      0.0463: real time      0.0466
    FORNL :  cpu time      0.7150: real time      0.7214
    FORCOR:  cpu time      0.2038: real time      0.2049
    FORHAR:  cpu time      0.0702: real time      0.0705
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.86969590 eV

  energy  without entropy=    -1794.86880595  energy(sigma->0) =    -1794.86925093
 
 d Force = 0.2735167E-01[-0.305E-01, 0.852E-01]  d Energy = 0.2754334E-01-0.192E-03
 d Force = 0.1454868E+01[ 0.108E+01, 0.183E+01]  d Ewald  = 0.1455040E+01-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.749185    1.112263
  FORCE total and by dimension   19.264965    6.274689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.869696  see above
  kinetic energy EKIN   =        12.681060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188636 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.029
    WAVPRE:  cpu time      0.2147: real time      0.2224
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135917.33 KBytes
  max/ min on nodes  :       7040.05       4303.87

    ORTHCH:  cpu time      0.2597: real time      0.2618
     LOOP+:  cpu time      9.9354: real time     10.0390


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0636
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time      2.9544: real time      2.9823
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0657
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0982: real time      3.1275

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.4601700E-01  (-0.4730771E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2041326 magnetization 

  free energy =  -0.179491567894E+04  energy without entropy=  -0.179491499234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0634
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2696: real time      0.2718
  RMM-DIIS:  cpu time      1.1871: real time      1.1977
    ORTHCH:  cpu time      0.1136: real time      0.1151
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0895: real time      0.0907
    MIXING:  cpu time      0.0012: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7434: real time      1.7601

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2999413E-02  (-0.3128662E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2046265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002

  free energy =  -0.179491867835E+04  energy without entropy=  -0.179491782786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.3625: real time      0.3652
  RMM-DIIS:  cpu time      1.3203: real time      1.3322
    ORTHCH:  cpu time      0.0630: real time      0.0638
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9036: real time      1.9201

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.4577122E-03  (-0.4848018E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2040614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8572
  0.8572  0.8572

  free energy =  -0.179491913607E+04  energy without entropy=  -0.179491834579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0837
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2825: real time      0.2848
  RMM-DIIS:  cpu time      1.0660: real time      1.0759
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5101: real time      1.5238

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.5492242E-04  (-0.7832496E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2040614 magnetization 

  free energy =  -0.179491919099E+04  energy without entropy=  -0.179491840648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0656: real time      0.0661
    FORLOC:  cpu time      0.0460: real time      0.0462
    FORNL :  cpu time      0.6817: real time      0.6868
    FORCOR:  cpu time      0.1244: real time      0.1250
    FORHAR:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.91919099 eV

  energy  without entropy=    -1794.91840648  energy(sigma->0) =    -1794.91879873
 
 d Force = 0.4939230E-01[-0.625E-02, 0.105E+00]  d Energy = 0.4949508E-01-0.103E-03
 d Force = 0.1261297E+01[ 0.907E+00, 0.162E+01]  d Ewald  = 0.1261398E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0822


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.640676    1.127601
  FORCE total and by dimension   19.530625    7.036698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.919191  see above
  kinetic energy EKIN   =        12.731190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188001 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.022
    WAVPRE:  cpu time      0.2065: real time      0.2135
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135912.33 KBytes
  max/ min on nodes  :       7038.70       4305.46

    ORTHCH:  cpu time      0.2444: real time      0.2460
     LOOP+:  cpu time      9.7956: real time      9.8934


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7519: real time      2.7720
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8832: real time      2.9043

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.7776071E-01  (-0.3539171E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2010595 magnetization 

  free energy =  -0.179499689678E+04  energy without entropy=  -0.179499607954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0994
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0318: real time      1.0391
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4849: real time      1.4950

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2677403E-02  (-0.2749304E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1997158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  0.7983

  free energy =  -0.179499957418E+04  energy without entropy=  -0.179499885717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2475: real time      1.2564
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6593: real time      1.6707

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4455753E-03  (-0.4571353E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1995775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  0.7543  0.7543

  free energy =  -0.179500001976E+04  energy without entropy=  -0.179499926029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.8826: real time      0.8892
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2458: real time      1.2546

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.5389073E-04  (-0.6626592E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1995775 magnetization 

  free energy =  -0.179500007365E+04  energy without entropy=  -0.179499930324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6367: real time      0.6406
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.00007365 eV

  energy  without entropy=    -1794.99930324  energy(sigma->0) =    -1794.99968844
 
 d Force = 0.8069042E-01[ 0.262E-01, 0.135E+00]  d Energy = 0.8088266E-01-0.192E-03
 d Force = 0.1138447E+01[ 0.799E+00, 0.148E+01]  d Ewald  = 0.1138504E+01-0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.240167    1.132788
  FORCE total and by dimension   19.620463    7.539587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.000074  see above
  kinetic energy EKIN   =        12.812180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.187893 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1933: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135919.67 KBytes
  max/ min on nodes  :       7038.25       4308.32

    ORTHCH:  cpu time      0.2277: real time      0.2290
     LOOP+:  cpu time      8.6791: real time      8.7487


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.6304: real time      2.6487
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7567: real time      2.7760

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1119281E+00  (-0.2212283E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1950394 magnetization 

  free energy =  -0.179511194787E+04  energy without entropy=  -0.179511105079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0948
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0257: real time      1.0337
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4704: real time      1.4823

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2327529E-02  (-0.2386469E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1950748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.179511427540E+04  energy without entropy=  -0.179511329689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0980
    SETDIJ:  cpu time      0.0179: real time      0.0179
    EDDIAG:  cpu time      0.2323: real time      0.2336
  RMM-DIIS:  cpu time      1.2183: real time      1.2272
    ORTHCH:  cpu time      0.0583: real time      0.0585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6793: real time      1.6908

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4853211E-03  (-0.4960793E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1946802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530  0.6530

  free energy =  -0.179511476072E+04  energy without entropy=  -0.179511381785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8590: real time      0.8651
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2180: real time      1.2263

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.4769189E-04  (-0.6252268E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1946802 magnetization 

  free energy =  -0.179511480842E+04  energy without entropy=  -0.179511387269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5872: real time      0.5905
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.11480842 eV

  energy  without entropy=    -1795.11387269  energy(sigma->0) =    -1795.11434055
 
 d Force = 0.1144243E+00[ 0.588E-01, 0.170E+00]  d Energy = 0.1147348E+00-0.311E-03
 d Force = 0.1063701E+01[ 0.734E+00, 0.139E+01]  d Ewald  = 0.1063736E+01-0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.491331    1.125564
  FORCE total and by dimension   19.495333    7.727538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.114808  see above
  kinetic energy EKIN   =        12.926378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188430 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1906: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135923.82 KBytes
  max/ min on nodes  :       7038.95       4311.09

    ORTHCH:  cpu time      0.2454: real time      0.2467
     LOOP+:  cpu time      8.4946: real time      8.5720


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8320: real time      2.8527
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9570: real time      2.9786

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1398052E+00  (-0.3143518E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1891093 magnetization 

  free energy =  -0.179525456590E+04  energy without entropy=  -0.179525322564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0280: real time      1.0351
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2093891E-02  (-0.2145619E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1883764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  0.4715

  free energy =  -0.179525665980E+04  energy without entropy=  -0.179525543549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2073: real time      1.2164
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6285

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4115629E-03  (-0.4184433E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1883456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294  0.7294

  free energy =  -0.179525707136E+04  energy without entropy=  -0.179525581985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8349: real time      0.8412
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1915: real time      1.2000

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.3132054E-04  (-0.5464120E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1883456 magnetization 

  free energy =  -0.179525710268E+04  energy without entropy=  -0.179525583660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6526: real time      0.6566
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.25710268 eV

  energy  without entropy=    -1795.25583660  energy(sigma->0) =    -1795.25646964
 
 d Force = 0.1419451E+00[ 0.831E-01, 0.201E+00]  d Energy = 0.1422943E+00-0.349E-03
 d Force = 0.1011645E+01[ 0.687E+00, 0.134E+01]  d Ewald  = 0.1011669E+01-0.243E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.365268    1.106298
  FORCE total and by dimension   19.161640    7.567238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.257103  see above
  kinetic energy EKIN   =        13.067604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189499 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1842: real time      0.2393
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135922.71 KBytes
  max/ min on nodes  :       7036.66       4311.46

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.6164: real time      8.7334


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9527: real time      2.9748
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0784: real time      3.1014

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1534327E+00  (-0.2714556E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1812274 magnetization 

  free energy =  -0.179541050411E+04  energy without entropy=  -0.179540872160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2567: real time      0.2582
  RMM-DIIS:  cpu time      1.0253: real time      1.0333
    ORTHCH:  cpu time      0.0590: real time      0.0592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4873: real time      1.4980

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805035E-02  (-0.1927320E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1820228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.179541230914E+04  energy without entropy=  -0.179541037516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2349
  RMM-DIIS:  cpu time      1.1917: real time      1.2007
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6051: real time      1.6187

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3517306E-03  (-0.3617931E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1819903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9292
  0.9292  0.9292

  free energy =  -0.179541266087E+04  energy without entropy=  -0.179541079696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      0.8144: real time      0.8201
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1705: real time      1.1787

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2860615E-04  (-0.5107768E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1819903 magnetization 

  free energy =  -0.179541268948E+04  energy without entropy=  -0.179541082635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5854: real time      0.5894
    FORCOR:  cpu time      0.1075: real time      0.1080
    FORHAR:  cpu time      0.0557: real time      0.0558
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.41268948 eV

  energy  without entropy=    -1795.41082635  energy(sigma->0) =    -1795.41175791
 
 d Force = 0.1552547E+00[ 0.912E-01, 0.219E+00]  d Energy = 0.1555868E+00-0.332E-03
 d Force = 0.9579674E+00[ 0.633E+00, 0.128E+01]  d Ewald  = 0.9579750E+00-0.760E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0842


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.877612    1.078704
  FORCE total and by dimension   18.683709    7.061278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.412689  see above
  kinetic energy EKIN   =        13.221815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190875 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.964
    WAVPRE:  cpu time      0.2191: real time      0.2262
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135922.39 KBytes
  max/ min on nodes  :       7034.07       4314.25

    ORTHCH:  cpu time      0.2638: real time      0.2655
     LOOP+:  cpu time      8.7840: real time      8.8805


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0649
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      3.0216: real time      3.0443
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1591: real time      3.1829

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1469827E+00  (-0.2262566E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1739720 magnetization 

  free energy =  -0.179555964357E+04  energy without entropy=  -0.179555692928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0647
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2417: real time      0.2433
  RMM-DIIS:  cpu time      1.0508: real time      1.0586
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801904E-02  (-0.1893907E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1741684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  0.7483

  free energy =  -0.179556144548E+04  energy without entropy=  -0.179555893719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.1989: real time      1.2076
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6262

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3440907E-03  (-0.3571173E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1748170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8465
  0.8465  0.8465

  free energy =  -0.179556178957E+04  energy without entropy=  -0.179555918785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8122: real time      0.8182
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1732: real time      1.1815

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.2978273E-04  (-0.4832348E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1748170 magnetization 

  free energy =  -0.179556181935E+04  energy without entropy=  -0.179555924784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6073: real time      0.6115
    FORCOR:  cpu time      0.1070: real time      0.1075
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.56181935 eV

  energy  without entropy=    -1795.55924784  energy(sigma->0) =    -1795.56053359
 
 d Force = 0.1487682E+00[ 0.784E-01, 0.219E+00]  d Energy = 0.1491299E+00-0.362E-03
 d Force = 0.8872935E+00[ 0.560E+00, 0.121E+01]  d Ewald  = 0.8872482E+00 0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.087983    1.049771
  FORCE total and by dimension   18.182574    6.247845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.561819  see above
  kinetic energy EKIN   =        13.369504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192315 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.956
    WAVPRE:  cpu time      0.1841: real time      0.2285
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135926.15 KBytes
  max/ min on nodes  :       7032.90       4315.70

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7937: real time      8.9067


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7170: real time      2.7361
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8434: real time      2.8634

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1200224E+00  (-0.2603031E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1660920 magnetization 

  free energy =  -0.179568181199E+04  energy without entropy=  -0.179567847213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.0623: real time      1.0698
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4786: real time      1.4887

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1990857E-02  (-0.2046654E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1676507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.179568380284E+04  energy without entropy=  -0.179568018473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1967: real time      1.2055
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6099: real time      1.6223

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3648561E-03  (-0.3772762E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1675937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.179568416770E+04  energy without entropy=  -0.179568075225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8481: real time      0.8544
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2077: real time      1.2164

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.4004745E-04  (-0.5349799E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1675937 magnetization 

  free energy =  -0.179568420775E+04  energy without entropy=  -0.179568073610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5870
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68420775 eV

  energy  without entropy=    -1795.68073610  energy(sigma->0) =    -1795.68247193
 
 d Force = 0.1220908E+00[ 0.465E-01, 0.198E+00]  d Energy = 0.1223884E+00-0.298E-03
 d Force = 0.7967074E+00[ 0.469E+00, 0.112E+01]  d Ewald  = 0.7965664E+00 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.087991    1.027651
  FORCE total and by dimension   17.799441    5.185016
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.684208  see above
  kinetic energy EKIN   =        13.490780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193428 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.958
    WAVPRE:  cpu time      0.1933: real time      0.2012
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135934.27 KBytes
  max/ min on nodes  :       7032.11       4317.32

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.4896: real time      8.5584


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7946: real time      2.8166
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9194: real time      2.9423

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.7790278E-01  (-0.2463757E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1593055 magnetization 

  free energy =  -0.179576207048E+04  energy without entropy=  -0.179575796405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0681: real time      1.0757
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4809: real time      1.4914

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2110405E-02  (-0.2174793E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1601204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5314
  0.5314

  free energy =  -0.179576418088E+04  energy without entropy=  -0.179576001485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0778
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2026: real time      1.2117
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6312: real time      1.6430

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4329038E-03  (-0.4503597E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1604769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  0.6987  0.6987

  free energy =  -0.179576461379E+04  energy without entropy=  -0.179576044758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.8624: real time      0.8699
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2278

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3167085E-04  (-0.6060423E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1604769 magnetization 

  free energy =  -0.179576464546E+04  energy without entropy=  -0.179576044857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5809: real time      0.5845
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.76464546 eV

  energy  without entropy=    -1795.76044857  energy(sigma->0) =    -1795.76254701
 
 d Force = 0.8020659E-01[ 0.118E-02, 0.159E+00]  d Energy = 0.8043771E-01-0.231E-03
 d Force = 0.6977491E+00[ 0.373E+00, 0.102E+01]  d Ewald  = 0.6974769E+00 0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0969


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.977560    1.019438
  FORCE total and by dimension   17.657179    4.162065
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.764645  see above
  kinetic energy EKIN   =        13.570675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193970 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   337.716
 mean temperature <T/S>/<1/S>  :   337.716

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.973
    WAVPRE:  cpu time      0.1931: real time      0.2306
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135930.77 KBytes
  max/ min on nodes  :       7031.60       4318.96

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.5922: real time      8.7166


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6617: real time      2.6813
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7847: real time      2.8052

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3000929E-01  (-0.3126731E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1528837 magnetization 

  free energy =  -0.179579462308E+04  energy without entropy=  -0.179578987228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0899
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      1.0229: real time      1.0302
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0660: real time      0.0663
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.4788: real time      1.4889

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2153965E-02  (-0.2232691E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1538357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4784
  0.4784

  free energy =  -0.179579677704E+04  energy without entropy=  -0.179579176774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      1.1919: real time      1.2009
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6455

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3635805E-03  (-0.3846541E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1535636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787  0.7787

  free energy =  -0.179579714062E+04  energy without entropy=  -0.179579233493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.8964: real time      0.9029
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2565: real time      1.2656

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2602363E-04  (-0.6239850E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1535636 magnetization 

  free energy =  -0.179579716664E+04  energy without entropy=  -0.179579218454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5852
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.79716664 eV

  energy  without entropy=    -1795.79218454  energy(sigma->0) =    -1795.79467559
 
 d Force = 0.3231546E-01[-0.468E-01, 0.111E+00]  d Energy = 0.3252119E-01-0.206E-03
 d Force = 0.6124144E+00[ 0.298E+00, 0.927E+00]  d Ewald  = 0.6119910E+00 0.423E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.805731    1.028544
  FORCE total and by dimension   17.814906    4.698610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.797167  see above
  kinetic energy EKIN   =        13.603296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193871 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.997
    WAVPRE:  cpu time      0.1918: real time      0.1998
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.70 KBytes
  max/ min on nodes  :       7030.49       4321.41

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.4980: real time      8.5696


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6463: real time      2.6654
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7717: real time      2.7917

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1292274E-01  (-0.2701449E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1470405 magnetization 

  free energy =  -0.179578421788E+04  energy without entropy=  -0.179577889950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0831
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.1099: real time      1.1174
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5410: real time      1.5520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2074211E-02  (-0.2217723E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1460603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6034
  0.6034

  free energy =  -0.179578629209E+04  energy without entropy=  -0.179578139672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.1929: real time      1.2013
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6015: real time      1.6123

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3863349E-03  (-0.4084406E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1468704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8403
  0.8403  0.8403

  free energy =  -0.179578667842E+04  energy without entropy=  -0.179578143092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      0.8692: real time      0.8753
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2275: real time      1.2362

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3159032E-04  (-0.6290213E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1468704 magnetization 

  free energy =  -0.179578671001E+04  energy without entropy=  -0.179578184785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6303: real time      0.6337
    FORCOR:  cpu time      0.1290: real time      0.1294
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.78671001 eV

  energy  without entropy=    -1795.78184785  energy(sigma->0) =    -1795.78427893
 
 d Force =-0.1044983E-01[-0.868E-01, 0.659E-01]  d Energy =-0.1045663E-01 0.680E-05
 d Force = 0.5682016E+00[ 0.269E+00, 0.867E+00]  d Ewald  = 0.5676492E+00 0.552E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.568365    1.053482
  FORCE total and by dimension   18.246839    5.536034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.786710  see above
  kinetic energy EKIN   =        13.593730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192980 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.022
    WAVPRE:  cpu time      0.1943: real time      0.2014
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135929.52 KBytes
  max/ min on nodes  :       7026.85       4323.47

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5632: real time      8.6316


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7399: real time      2.7591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8631: real time      2.8832

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4028893E-01  (-0.2385873E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1397773 magnetization 

  free energy =  -0.179574638949E+04  energy without entropy=  -0.179574148034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0212: real time      1.0284
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2036833E-02  (-0.2150342E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1428132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.179574842633E+04  energy without entropy=  -0.179574195018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.1868: real time      1.1981
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5972: real time      1.6112

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.3151781E-03  (-0.3622528E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1391358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5320
  0.5320  0.5320

  free energy =  -0.179574874151E+04  energy without entropy=  -0.179574383082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      0.9513: real time      0.9592
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3079: real time      1.3182

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3832282E-04  (-0.6025712E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1391358 magnetization 

  free energy =  -0.179574877983E+04  energy without entropy=  -0.179574329113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0528
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.74877983 eV

  energy  without entropy=    -1795.74329113  energy(sigma->0) =    -1795.74603548
 
 d Force =-0.3790261E-01[-0.109E+00, 0.330E-01]  d Energy =-0.3793018E-01 0.276E-04
 d Force = 0.5897484E+00[ 0.312E+00, 0.867E+00]  d Ewald  = 0.5891256E+00 0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.180435    1.088179
  FORCE total and by dimension   18.847817    6.206067
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.748780  see above
  kinetic energy EKIN   =        13.557106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191674 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.039
    WAVPRE:  cpu time      0.2326: real time      0.2702
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135930.01 KBytes
  max/ min on nodes  :       7023.93       4325.13

    ORTHCH:  cpu time      0.2411: real time      0.2424
     LOOP+:  cpu time      8.6073: real time      8.7102


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.9641: real time      2.9883
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0984: real time      3.1236

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.4536807E-01  (-0.2407819E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1350983 magnetization 

  free energy =  -0.179570337344E+04  energy without entropy=  -0.179569785453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0846
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2529: real time      0.2546
  RMM-DIIS:  cpu time      1.0749: real time      1.0825
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5412: real time      1.5518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2053504E-02  (-0.2100088E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1323022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.179570542694E+04  energy without entropy=  -0.179570096902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2405: real time      0.2421
  RMM-DIIS:  cpu time      1.2360: real time      1.2448
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6731

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3627482E-03  (-0.3943778E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1340936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4940
  0.4940  0.4940

  free energy =  -0.179570578969E+04  energy without entropy=  -0.179570038430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8580: real time      0.8643
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2199: real time      1.2285

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.4821010E-04  (-0.5568209E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1340936 magnetization 

  free energy =  -0.179570583790E+04  energy without entropy=  -0.179570075547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6186: real time      0.6220
    FORCOR:  cpu time      0.1009: real time      0.1054
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70583790 eV

  energy  without entropy=    -1795.70075547  energy(sigma->0) =    -1795.70329669
 
 d Force =-0.4295859E-01[-0.107E+00, 0.212E-01]  d Energy =-0.4294193E-01-0.167E-04
 d Force = 0.6944947E+00[ 0.440E+00, 0.949E+00]  d Ewald  = 0.6938624E+00 0.632E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.568656    1.125574
  FORCE total and by dimension   19.495518    6.653194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.705838  see above
  kinetic energy EKIN   =        13.515560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190278 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.034 BETA=-1.044
    WAVPRE:  cpu time      0.1854: real time      0.2264
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.15 KBytes
  max/ min on nodes  :       7024.49       4326.46

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.8964: real time      9.0328


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7842: real time      2.8037
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9276

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2555396E-01  (-0.2336130E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1271046 magnetization 

  free energy =  -0.179568023573E+04  energy without entropy=  -0.179567536361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0662
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0218: real time      1.0291
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4395: real time      1.4555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2000633E-02  (-0.2070529E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1280026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.5355

  free energy =  -0.179568223636E+04  energy without entropy=  -0.179567689457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2159: real time      1.2248
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6387

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4211967E-03  (-0.4411596E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1267812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.5577  0.5577

  free energy =  -0.179568265756E+04  energy without entropy=  -0.179567784643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8437: real time      0.8499
    ORTHCH:  cpu time      0.0585: real time      0.0587
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2018: real time      1.2103

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.3954450E-04  (-0.5408565E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1267812 magnetization 

  free energy =  -0.179568269710E+04  energy without entropy=  -0.179567762709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68269710 eV

  energy  without entropy=    -1795.67762709  energy(sigma->0) =    -1795.68016210
 
 d Force =-0.2320579E-01[-0.806E-01, 0.342E-01]  d Energy =-0.2314079E-01-0.650E-04
 d Force = 0.8847886E+00[ 0.652E+00, 0.112E+01]  d Ewald  = 0.8842204E+00 0.568E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.672040    1.157560
  FORCE total and by dimension   20.049519    6.831763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.682697  see above
  kinetic energy EKIN   =        13.493582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189115 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.038
    WAVPRE:  cpu time      0.1909: real time      0.1985
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135929.84 KBytes
  max/ min on nodes  :       7023.23       4327.05

    ORTHCH:  cpu time      0.2218: real time      0.2233
     LOOP+:  cpu time      8.5162: real time      8.5960


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8500: real time      2.8707
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9742: real time      2.9957

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1623039E-01  (-0.2821019E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1196174 magnetization 

  free energy =  -0.179569888795E+04  energy without entropy=  -0.179569469936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.0248: real time      1.0324
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1900286E-02  (-0.1969145E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1194764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.179570078824E+04  energy without entropy=  -0.179569676088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.1900: real time      1.1994
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6040: real time      1.6169

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3570294E-03  (-0.3691960E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1201624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  0.7808  0.7808

  free energy =  -0.179570114527E+04  energy without entropy=  -0.179569685975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2320
  RMM-DIIS:  cpu time      0.8602: real time      0.8669
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2186: real time      1.2282

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3538821E-04  (-0.5326286E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1201624 magnetization 

  free energy =  -0.179570118066E+04  energy without entropy=  -0.179569707173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70118066 eV

  energy  without entropy=    -1795.69707173  energy(sigma->0) =    -1795.69912619
 
 d Force = 0.1849301E-01[-0.336E-01, 0.705E-01]  d Energy = 0.1848355E-01 0.946E-05
 d Force = 0.1149556E+01[ 0.934E+00, 0.137E+01]  d Ewald  = 0.1149101E+01 0.456E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.462084    1.178959
  FORCE total and by dimension   20.420175    6.722973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.701181  see above
  kinetic energy EKIN   =        13.512875
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188306 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.025
    WAVPRE:  cpu time      0.1912: real time      0.1975
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.28 KBytes
  max/ min on nodes  :       7022.68       4327.02

    ORTHCH:  cpu time      0.2224: real time      0.2241
     LOOP+:  cpu time      8.5813: real time      8.6523


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.3763: real time      3.4068
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0659: real time      0.0667
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5178: real time      3.5496

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7242202E-01  (-0.2406876E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1124874 magnetization 

  free energy =  -0.179577356729E+04  energy without entropy=  -0.179576995888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0660
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2932: real time      0.2957
  RMM-DIIS:  cpu time      1.1644: real time      1.1771
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0663: real time      0.0668
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887062E-02  (-0.2001751E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1130823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  0.7286

  free energy =  -0.179577545435E+04  energy without entropy=  -0.179577175848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2695: real time      0.2716
  RMM-DIIS:  cpu time      1.3047: real time      1.3149
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7733: real time      1.7869

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.3435449E-03  (-0.3570079E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1128845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  0.8053  0.8053

  free energy =  -0.179577579790E+04  energy without entropy=  -0.179577237197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2510: real time      0.2526
  RMM-DIIS:  cpu time      0.8871: real time      0.8936
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2733: real time      1.2824

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.3293007E-04  (-0.5328338E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1128845 magnetization 

  free energy =  -0.179577583083E+04  energy without entropy=  -0.179577228876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.6508: real time      0.6555
    FORCOR:  cpu time      0.1194: real time      0.1202
    FORHAR:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.77583083 eV

  energy  without entropy=    -1795.77228876  energy(sigma->0) =    -1795.77405979
 
 d Force = 0.7471222E-01[ 0.254E-01, 0.124E+00]  d Energy = 0.7465017E-01 0.621E-04
 d Force = 0.1463546E+01[ 0.126E+01, 0.167E+01]  d Ewald  = 0.1463232E+01 0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0851


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.946454    1.186727
  FORCE total and by dimension   20.554708    6.340131
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.775831  see above
  kinetic energy EKIN   =        13.587801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188030 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.2154: real time      0.2230
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135925.60 KBytes
  max/ min on nodes  :       7020.93       4329.41

    ORTHCH:  cpu time      0.2659: real time      0.2680
     LOOP+:  cpu time      9.7630: real time      9.8561


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0644
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      3.0881: real time      3.1165
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0659: real time      0.0667
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2354: real time      3.2657

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1327590E+00  (-0.2152494E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1042264 magnetization 

  free energy =  -0.179590855693E+04  energy without entropy=  -0.179590604460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2734: real time      0.2761
  RMM-DIIS:  cpu time      1.1822: real time      1.1928
    ORTHCH:  cpu time      0.0646: real time      0.0651
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0669: real time      0.0682
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6970: real time      1.7128

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2164251E-02  (-0.2208823E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1046045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.179591072118E+04  energy without entropy=  -0.179590846554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0654
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2718: real time      0.2740
  RMM-DIIS:  cpu time      1.3799: real time      1.3984
    ORTHCH:  cpu time      0.0630: real time      0.0635
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0667: real time      0.0675
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8648: real time      1.8877

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4521207E-03  (-0.4671305E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1056594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331  0.6331

  free energy =  -0.179591117330E+04  energy without entropy=  -0.179590870620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2701: real time      0.2719
  RMM-DIIS:  cpu time      0.9447: real time      0.9517
    ORTHCH:  cpu time      0.0599: real time      0.0604
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3549: real time      1.3648

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.4288481E-04  (-0.5658166E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1056594 magnetization 

  free energy =  -0.179591121618E+04  energy without entropy=  -0.179590875696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0635: real time      0.0639
    FORLOC:  cpu time      0.0453: real time      0.0454
    FORNL :  cpu time      0.6642: real time      0.6680
    FORCOR:  cpu time      0.1117: real time      0.1122
    FORHAR:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.91121618 eV

  energy  without entropy=    -1795.90875696  energy(sigma->0) =    -1795.90998657
 
 d Force = 0.1353436E+00[ 0.860E-01, 0.185E+00]  d Energy = 0.1353854E+00-0.418E-04
 d Force = 0.1794985E+01[ 0.159E+01, 0.200E+01]  d Ewald  = 0.1794810E+01 0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.163131    1.180890
  FORCE total and by dimension   20.453610    5.724922
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.911216  see above
  kinetic energy EKIN   =        13.722757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.188459 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2052: real time      0.2121
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135922.34 KBytes
  max/ min on nodes  :       7020.28       4330.52

    ORTHCH:  cpu time      0.2392: real time      0.2406
     LOOP+:  cpu time      9.6534: real time      9.7687


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8525: real time      2.8726
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9813: real time      3.0024

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1874963E+00  (-0.2786295E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0969001 magnetization 

  free energy =  -0.179609866956E+04  energy without entropy=  -0.179609706784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0914
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2309
  RMM-DIIS:  cpu time      1.0517: real time      1.0589
    ORTHCH:  cpu time      0.0583: real time      0.0585
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2251520E-02  (-0.2314023E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0978274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5485
  0.5485

  free energy =  -0.179610092108E+04  energy without entropy=  -0.179609923929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.1974: real time      1.2062
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6103: real time      1.6216

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4462669E-03  (-0.4594265E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0982484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504  0.6504

  free energy =  -0.179610136735E+04  energy without entropy=  -0.179609976330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      0.8753: real time      0.8818
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2370: real time      1.2459

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.4109690E-04  (-0.6359494E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0982484 magnetization 

  free energy =  -0.179610140845E+04  energy without entropy=  -0.179609982738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5910
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.10140845 eV

  energy  without entropy=    -1796.09982738  energy(sigma->0) =    -1796.10061791
 
 d Force = 0.1900706E+00[ 0.138E+00, 0.242E+00]  d Energy = 0.1901923E+00-0.122E-03
 d Force = 0.2108548E+01[ 0.189E+01, 0.232E+01]  d Ewald  = 0.2108483E+01 0.644E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.612021    1.162745
  FORCE total and by dimension   20.139340    4.977539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.101408  see above
  kinetic energy EKIN   =        13.911900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.189509 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1853: real time      0.2209
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135918.52 KBytes
  max/ min on nodes  :       7020.01       4329.53

    ORTHCH:  cpu time      0.2239: real time      0.2255
     LOOP+:  cpu time      8.6644: real time      8.7679


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7569: real time      2.7768
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8833: real time      2.9042

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2271731E+00  (-0.2914153E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0886962 magnetization 

  free energy =  -0.179632854043E+04  energy without entropy=  -0.179632769173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3237: real time      0.3281
  RMM-DIIS:  cpu time      1.0338: real time      1.0418
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5398: real time      1.5533

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2362065E-02  (-0.2449957E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0897518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.5625

  free energy =  -0.179633090250E+04  energy without entropy=  -0.179633025527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2363: real time      0.2377
  RMM-DIIS:  cpu time      1.2260: real time      1.2351
    ORTHCH:  cpu time      0.0587: real time      0.0589
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6572

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4343516E-03  (-0.4553493E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0909398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  0.7832  0.7832

  free energy =  -0.179633133685E+04  energy without entropy=  -0.179633065275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2412: real time      0.2430
  RMM-DIIS:  cpu time      0.8869: real time      0.8948
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2565: real time      1.2671

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3119900E-04  (-0.6695381E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0909398 magnetization 

  free energy =  -0.179633136805E+04  energy without entropy=  -0.179633063283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5903: real time      0.5936
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33136805 eV

  energy  without entropy=    -1796.33063283  energy(sigma->0) =    -1796.33100044
 
 d Force = 0.2299038E+00[ 0.173E+00, 0.287E+00]  d Energy = 0.2299596E+00-0.558E-04
 d Force = 0.2373289E+01[ 0.214E+01, 0.260E+01]  d Ewald  = 0.2373292E+01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.469099    1.136342
  FORCE total and by dimension   19.682018    4.972184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.331368  see above
  kinetic energy EKIN   =        14.140505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190863 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   353.539
 mean temperature <T/S>/<1/S>  :   353.539

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.966
    WAVPRE:  cpu time      0.1940: real time      0.2065
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135921.55 KBytes
  max/ min on nodes  :       7019.38       4328.72

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6821: real time      8.7615


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6283: real time      2.6465
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7525: real time      2.7716

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2452713E+00  (-0.3466788E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0811810 magnetization 

  free energy =  -0.179657660812E+04  energy without entropy=  -0.179657636657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0186: real time      1.0263
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4638

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2823259E-02  (-0.2924885E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0832371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.179657943137E+04  energy without entropy=  -0.179657917914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2422: real time      1.2518
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6716: real time      1.6840

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.5472356E-03  (-0.5676055E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0845923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  0.8207  0.8207

  free energy =  -0.179657997861E+04  energy without entropy=  -0.179657973136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0651
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2763: real time      0.2786
  RMM-DIIS:  cpu time      1.0489: real time      1.0569
    ORTHCH:  cpu time      0.0983: real time      0.0991
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5025: real time      1.5149

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.4081007E-04  (-0.7757179E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0845923 magnetization 

  free energy =  -0.179658001942E+04  energy without entropy=  -0.179657977840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0452: real time      0.0454
    FORNL :  cpu time      0.6628: real time      0.6729
    FORCOR:  cpu time      0.1133: real time      0.1138
    FORHAR:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.58001942 eV

  energy  without entropy=    -1796.57977840  energy(sigma->0) =    -1796.57989891
 
 d Force = 0.2486384E+00[ 0.186E+00, 0.311E+00]  d Energy = 0.2486514E+00-0.130E-04
 d Force = 0.2565395E+01[ 0.232E+01, 0.281E+01]  d Ewald  = 0.2565421E+01-0.251E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0898


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.076149    1.105860
  FORCE total and by dimension   19.154050    4.759106
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.580019  see above
  kinetic energy EKIN   =        14.387675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192345 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.957
    WAVPRE:  cpu time      0.2186: real time      0.2478
    FEWALD:  cpu time      0.0279: real time      0.0280

 real space projection operators:
  total allocation   :     135934.34 KBytes
  max/ min on nodes  :       7019.43       4327.22

    ORTHCH:  cpu time      1.6053: real time      1.6125
     LOOP+:  cpu time     10.2766: real time     10.3918


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6566: real time      2.6758
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0692: real time      0.0695
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8071: real time      2.8273

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.2397092E+00  (-0.4330641E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0755013 magnetization 

  free energy =  -0.179681968780E+04  energy without entropy=  -0.179681963643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0258: real time      1.0333
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3290058E-02  (-0.3369117E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0775464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.179682297786E+04  energy without entropy=  -0.179682293133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.1932: real time      1.2019
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6178

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5751579E-03  (-0.5953999E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0789248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  0.7540  0.7540

  free energy =  -0.179682355302E+04  energy without entropy=  -0.179682350467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0188: real time      1.0258
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3794: real time      1.3888

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.5336115E-04  (-0.7873327E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0789248 magnetization 

  free energy =  -0.179682360638E+04  energy without entropy=  -0.179682355522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5848: real time      0.5880
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82360638 eV

  energy  without entropy=    -1796.82355522  energy(sigma->0) =    -1796.82358080
 
 d Force = 0.2434515E+00[ 0.174E+00, 0.312E+00]  d Energy = 0.2435870E+00-0.135E-03
 d Force = 0.2672286E+01[ 0.240E+01, 0.294E+01]  d Ewald  = 0.2672286E+01 0.295E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.485836    1.076421
  FORCE total and by dimension   18.644158    4.390277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.823606  see above
  kinetic energy EKIN   =        14.629704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193902 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.953
    WAVPRE:  cpu time      0.1940: real time      0.2010
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135925.56 KBytes
  max/ min on nodes  :       7020.31       4326.50

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5812: real time      8.6514


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6111: real time      2.6300
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7362: real time      2.7560

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2111343E+00  (-0.3940514E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0713875 magnetization 

  free energy =  -0.179703468733E+04  energy without entropy=  -0.179703468057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2314
  RMM-DIIS:  cpu time      1.0188: real time      1.0266
    ORTHCH:  cpu time      0.0717: real time      0.0720
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0751: real time      0.0754
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3507704E-02  (-0.3551739E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0733021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717

  free energy =  -0.179703819503E+04  energy without entropy=  -0.179703818782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.2844: real time      1.2986
    ORTHCH:  cpu time      0.0870: real time      0.0882
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7278: real time      1.7457

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.5696253E-03  (-0.5997515E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0744643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530  0.6530

  free energy =  -0.179703876466E+04  energy without entropy=  -0.179703875730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.9531: real time      0.9602
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3106: real time      1.3199

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.6451544E-04  (-0.8696712E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0744643 magnetization 

  free energy =  -0.179703882917E+04  energy without entropy=  -0.179703882181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5909: real time      0.5946
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03882917 eV

  energy  without entropy=    -1797.03882181  energy(sigma->0) =    -1797.03882549
 
 d Force = 0.2151685E+00[ 0.141E+00, 0.290E+00]  d Energy = 0.2152228E+00-0.542E-04
 d Force = 0.2692882E+01[ 0.241E+01, 0.298E+01]  d Ewald  = 0.2692835E+01 0.471E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.293890    1.052986
  FORCE total and by dimension   18.238261    3.914108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.038829  see above
  kinetic energy EKIN   =        14.843683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195146 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.955
    WAVPRE:  cpu time      0.1831: real time      0.2183
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.16 KBytes
  max/ min on nodes  :       7018.92       4327.24

    ORTHCH:  cpu time      0.2240: real time      0.2257
     LOOP+:  cpu time      8.5915: real time      8.6940


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8735: real time      2.8972
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0092: real time      3.0338

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.1631573E+00  (-0.3801733E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0675119 magnetization 

  free energy =  -0.179720192197E+04  energy without entropy=  -0.179720192127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2471: real time      0.2487
  RMM-DIIS:  cpu time      1.0617: real time      1.0692
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4996: real time      1.5099

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3896616E-02  (-0.3938150E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0696307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4846
  0.4846

  free energy =  -0.179720581858E+04  energy without entropy=  -0.179720581790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.2052: real time      1.2138
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6360

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.6214786E-03  (-0.6557948E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0710489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487  0.6487

  free energy =  -0.179720644006E+04  energy without entropy=  -0.179720643936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      0.9503: real time      0.9761
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3104: real time      1.3385

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.6055005E-04  (-0.8829966E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0710489 magnetization 

  free energy =  -0.179720650061E+04  energy without entropy=  -0.179720649987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5891
    FORCOR:  cpu time      0.1028: real time      0.1068
    FORHAR:  cpu time      0.0502: real time      0.0636
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.20650061 eV

  energy  without entropy=    -1797.20649987  energy(sigma->0) =    -1797.20650024
 
 d Force = 0.1675635E+00[ 0.888E-01, 0.246E+00]  d Energy = 0.1676714E+00-0.108E-03
 d Force = 0.2637328E+01[ 0.233E+01, 0.294E+01]  d Ewald  = 0.2637215E+01 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.367976    1.039314
  FORCE total and by dimension   18.001444    3.840033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.206501  see above
  kinetic energy EKIN   =        15.010431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196069 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.962
    WAVPRE:  cpu time      0.1829: real time      0.2179
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.32 KBytes
  max/ min on nodes  :       7018.21       4326.20

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.7874: real time      8.9242


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6463: real time      2.6642
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7714: real time      2.7902

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1021594E+00  (-0.5258268E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0654654 magnetization 

  free energy =  -0.179730859948E+04  energy without entropy=  -0.179730859943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0909
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0212: real time      1.0284
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4651: real time      1.4750

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4287458E-02  (-0.4372965E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0673728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5217
  0.5217

  free energy =  -0.179731288694E+04  energy without entropy=  -0.179731288689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.1828: real time      1.1913
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5940: real time      1.6052

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.6514466E-03  (-0.6873174E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0686453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  0.7595  0.7595

  free energy =  -0.179731353839E+04  energy without entropy=  -0.179731353833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2972: real time      0.2988
  RMM-DIIS:  cpu time      0.9721: real time      0.9794
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4528: real time      1.4640

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) :-0.6457888E-04  (-0.1002071E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0685085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  0.8800  0.8800  0.3543

  free energy =  -0.179731360297E+04  energy without entropy=  -0.179731360291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.6921: real time      0.6970
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0497: real time      1.0568

 eigenvalue-minimisations  :   941
 total energy-change (2. order) :-0.1409286E-04  (-0.1743223E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0685085 magnetization 

  free energy =  -0.179731361706E+04  energy without entropy=  -0.179731361700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.31361706 eV

  energy  without entropy=    -1797.31361700  energy(sigma->0) =    -1797.31361703
 
 d Force = 0.1069973E+00[ 0.261E-01, 0.188E+00]  d Energy = 0.1071164E+00-0.119E-03
 d Force = 0.2524583E+01[ 0.221E+01, 0.284E+01]  d Ewald  = 0.2524394E+01 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.428600    1.037883
  FORCE total and by dimension   17.976667    4.126898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.313617  see above
  kinetic energy EKIN   =        15.117071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196546 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.975
    WAVPRE:  cpu time      0.1935: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135921.99 KBytes
  max/ min on nodes  :       7017.56       4324.48

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      9.6810: real time      9.7569


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6091: real time      2.6272
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7337: real time      2.7527

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.3628757E-01  (-0.4382715E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0644953 magnetization 

  free energy =  -0.179734989054E+04  energy without entropy=  -0.179734989053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0188: real time      1.0266
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4641: real time      1.4745

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4431207E-02  (-0.4548945E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0666687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  0.7367

  free energy =  -0.179735432174E+04  energy without entropy=  -0.179735432174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1917: real time      1.2020
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6037: real time      1.6165

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.7585204E-03  (-0.8034687E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0680895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8778
  0.8778  0.8778

  free energy =  -0.179735508026E+04  energy without entropy=  -0.179735508026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.9716: real time      0.9794
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3795: real time      1.3899

 eigenvalue-minimisations  :  1371
 total energy-change (2. order) :-0.6927032E-04  (-0.1026309E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0678273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8434
  1.0141  1.0141  0.5018

  free energy =  -0.179735514953E+04  energy without entropy=  -0.179735514953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.7455: real time      0.7516
    ORTHCH:  cpu time      0.0697: real time      0.0701
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1127: real time      1.1212

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1443370E-04  (-0.1714279E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0678273 magnetization 

  free energy =  -0.179735516397E+04  energy without entropy=  -0.179735516397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6345: real time      0.6389
    FORCOR:  cpu time      0.1231: real time      0.1240
    FORHAR:  cpu time      0.0626: real time      0.0628
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.35516397 eV

  energy  without entropy=    -1797.35516397  energy(sigma->0) =    -1797.35516397
 
 d Force = 0.4143048E-01[-0.395E-01, 0.122E+00]  d Energy = 0.4154691E-01-0.116E-03
 d Force = 0.2379450E+01[ 0.206E+01, 0.270E+01]  d Ewald  = 0.2379191E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0874


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.483689    1.049491
  FORCE total and by dimension   18.177711    4.565139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.355164  see above
  kinetic energy EKIN   =        15.158638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196526 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2226: real time      0.2295
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135908.31 KBytes
  max/ min on nodes  :       7015.52       4323.96

    ORTHCH:  cpu time      0.2684: real time      0.2702
     LOOP+:  cpu time      9.8171: real time      9.8978


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.0294: real time      3.0529
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1678: real time      3.1925

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2621054E-01  (-0.4583114E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0665127 magnetization 

  free energy =  -0.179732893899E+04  energy without entropy=  -0.179732893899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0137: real time      0.0139
    EDDIAG:  cpu time      0.2454: real time      0.2470
  RMM-DIIS:  cpu time      1.0511: real time      1.0586
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4843: real time      1.4946

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4458890E-02  (-0.4590097E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0674558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.8385

  free energy =  -0.179733339788E+04  energy without entropy=  -0.179733339788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      1.2091: real time      1.2179
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6371

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.7381475E-03  (-0.7829304E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0681750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8597
  0.8597  0.8597

  free energy =  -0.179733413603E+04  energy without entropy=  -0.179733413603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.9586: real time      0.9658
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3190: real time      1.3286

 eigenvalue-minimisations  :  1338
 total energy-change (2. order) :-0.6814006E-04  (-0.9432433E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0681750 magnetization 

  free energy =  -0.179733420417E+04  energy without entropy=  -0.179733420417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5947: real time      0.6016
    FORCOR:  cpu time      0.1117: real time      0.1212
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.33420417 eV

  energy  without entropy=    -1797.33420417  energy(sigma->0) =    -1797.33420417
 
 d Force =-0.2087573E-01[-0.996E-01, 0.579E-01]  d Energy =-0.2095980E-01 0.841E-04
 d Force = 0.2229300E+01[ 0.192E+01, 0.254E+01]  d Ewald  = 0.2228968E+01 0.332E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.524820    1.073029
  FORCE total and by dimension   18.585409    4.953435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.334204  see above
  kinetic energy EKIN   =        15.138366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195838 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1849: real time      0.2315
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135912.91 KBytes
  max/ min on nodes  :       7015.56       4323.13

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.9950: real time      9.1209


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6540: real time      2.6726
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7800: real time      2.7995

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7757351E-01  (-0.6097399E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0681532 magnetization 

  free energy =  -0.179725656252E+04  energy without entropy=  -0.179725656252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0531: real time      1.6053
    ORTHCH:  cpu time      0.0561: real time      0.0596
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4634: real time      2.0217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4695856E-02  (-0.4789801E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0688013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.5869

  free energy =  -0.179726125837E+04  energy without entropy=  -0.179726125837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2553: real time      0.2570
  RMM-DIIS:  cpu time      1.1608: real time      1.1694
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5969: real time      1.6084

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.5984564E-03  (-0.6329348E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0693435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270  0.6270

  free energy =  -0.179726185683E+04  energy without entropy=  -0.179726185683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0665
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.9812: real time      0.9885
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3395: real time      1.3556

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) :-0.7517603E-04  (-0.9832993E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0693435 magnetization 

  free energy =  -0.179726193200E+04  energy without entropy=  -0.179726193200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5830: real time      0.5863
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26193200 eV

  energy  without entropy=    -1797.26193200  energy(sigma->0) =    -1797.26193200
 
 d Force =-0.7225508E-01[-0.147E+00, 0.258E-02]  d Energy =-0.7227216E-01 0.171E-04
 d Force = 0.2099792E+01[ 0.179E+01, 0.240E+01]  d Ewald  = 0.2099420E+01 0.371E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.553874    1.105205
  FORCE total and by dimension   19.142710    5.277995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.261932  see above
  kinetic energy EKIN   =        15.067082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194850 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
    WAVPRE:  cpu time      0.1885: real time      0.2004
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135915.59 KBytes
  max/ min on nodes  :       7015.07       4323.01

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.5214: real time      9.1485


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.5207: real time      2.5390
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6467: real time      2.6659

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1108718E+00  (-0.4146278E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0707781 magnetization 

  free energy =  -0.179715098500E+04  energy without entropy=  -0.179715098500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0213: real time      1.0284
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4300320E-02  (-0.4324486E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0713298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2350
  0.2350

  free energy =  -0.179715528532E+04  energy without entropy=  -0.179715528532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2368: real time      0.2382
  RMM-DIIS:  cpu time      1.1739: real time      1.1840
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5917: real time      1.6042

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.6174675E-03  (-0.6420406E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0715396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4345
  0.4345  0.4345

  free energy =  -0.179715590279E+04  energy without entropy=  -0.179715590279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0927
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2296
  RMM-DIIS:  cpu time      0.9778: real time      0.9853
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3896: real time      1.4310

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7084295E-04  (-0.1002733E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0716975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.7421  0.7421  0.4171

  free energy =  -0.179715597363E+04  energy without entropy=  -0.179715597363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.6907: real time      0.6961
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0531: real time      1.0608

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.4048539E-05  (-0.1743837E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0716975 magnetization 

  free energy =  -0.179715596958E+04  energy without entropy=  -0.179715596958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0615: real time      0.0622
    FORLOC:  cpu time      0.0459: real time      0.0461
    FORNL :  cpu time      0.6942: real time      0.6987
    FORCOR:  cpu time      0.1180: real time      0.1185
    FORHAR:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.15596958 eV

  energy  without entropy=    -1797.15596958  energy(sigma->0) =    -1797.15596958
 
 d Force =-0.1061132E+00[-0.175E+00,-0.371E-01]  d Energy =-0.1059624E+00-0.151E-03
 d Force = 0.2010322E+01[ 0.172E+01, 0.230E+01]  d Ewald  = 0.2009950E+01 0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.832382    1.140898
  FORCE total and by dimension   19.760929    5.641791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.155970  see above
  kinetic energy EKIN   =        14.962135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193834 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.2123: real time      0.2195
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135903.47 KBytes
  max/ min on nodes  :       7013.81       4320.63

    ORTHCH:  cpu time      0.3019: real time      0.3036
     LOOP+:  cpu time      9.7255: real time      9.8360


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      2.8530: real time      2.8736
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9915: real time      3.0132

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1229726E+00  (-0.3888649E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0735281 magnetization 

  free energy =  -0.179703300105E+04  energy without entropy=  -0.179703300105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2383: real time      0.2399
  RMM-DIIS:  cpu time      1.0422: real time      1.0504
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4776: real time      1.4887

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3691724E-02  (-0.4281987E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0738350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9252
  0.9252

  free energy =  -0.179703669278E+04  energy without entropy=  -0.179703669278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.1785: real time      1.1871
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5955: real time      1.6067

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.6999519E-03  (-0.7463491E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0746415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2272
  1.2272  1.2272

  free energy =  -0.179703739273E+04  energy without entropy=  -0.179703739273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0325: real time      1.0410
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4474: real time      1.4584

 eigenvalue-minimisations  :  1461
 total energy-change (2. order) :-0.7802091E-04  (-0.1176330E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0747198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1001
  1.3764  1.3764  0.5476

  free energy =  -0.179703747075E+04  energy without entropy=  -0.179703747075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.6892: real time      0.7017
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0484: real time      1.0633

 eigenvalue-minimisations  :   954
 total energy-change (2. order) :-0.1456143E-04  (-0.1879289E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0747198 magnetization 

  free energy =  -0.179703748531E+04  energy without entropy=  -0.179703748531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1037: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03748531 eV

  energy  without entropy=    -1797.03748531  energy(sigma->0) =    -1797.03748531
 
 d Force =-0.1184427E+00[-0.181E+00,-0.558E-01]  d Energy =-0.1184843E+00 0.416E-04
 d Force = 0.1971087E+01[ 0.169E+01, 0.225E+01]  d Ewald  = 0.1970760E+01 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.486330    1.174225
  FORCE total and by dimension   20.338182    6.279298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.037485  see above
  kinetic energy EKIN   =        14.844823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192662 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   385.934
 mean temperature <T/S>/<1/S>  :   385.934

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.022
    WAVPRE:  cpu time      0.1945: real time      0.2353
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135902.66 KBytes
  max/ min on nodes  :       7013.89       4320.21

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      9.9088: real time     10.0312


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8021: real time      2.8220
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0839: real time      0.0844
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9593: real time      2.9804

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1144762E+00  (-0.4926760E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0776426 magnetization 

  free energy =  -0.179692299458E+04  energy without entropy=  -0.179692299458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2477: real time      0.2493
  RMM-DIIS:  cpu time      1.0269: real time      1.0344
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4638: real time      1.4741

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4059275E-02  (-0.4227358E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0778182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9326
  0.9326

  free energy =  -0.179692705386E+04  energy without entropy=  -0.179692705386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.1429: real time      1.1513
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5568: real time      1.5678

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4403474E-03  (-0.5567496E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0780944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1175
  1.1175  1.1175

  free energy =  -0.179692749421E+04  energy without entropy=  -0.179692749421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.0575: real time      1.0665
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4913: real time      1.5028

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) :-0.6452747E-04  (-0.1071132E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0782149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2625
  0.9949  1.3962  1.3962

  free energy =  -0.179692755873E+04  energy without entropy=  -0.179692755873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.7045: real time      0.7097
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0623: real time      1.0697

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1351853E-04  (-0.1545385E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0782149 magnetization 

  free energy =  -0.179692757225E+04  energy without entropy=  -0.179692757225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0678: real time      0.0681
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6094: real time      0.6133
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.92757225 eV

  energy  without entropy=    -1796.92757225  energy(sigma->0) =    -1796.92757225
 
 d Force =-0.1097132E+00[-0.167E+00,-0.527E-01]  d Energy =-0.1099131E+00 0.200E-03
 d Force = 0.1980444E+01[ 0.171E+01, 0.225E+01]  d Ewald  = 0.1980219E+01 0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.902002    1.200114
  FORCE total and by dimension   20.786585    6.672691
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.927572  see above
  kinetic energy EKIN   =        14.736002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191570 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
    WAVPRE:  cpu time      0.1911: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135904.39 KBytes
  max/ min on nodes  :       7012.30       4317.73

    ORTHCH:  cpu time      0.2229: real time      0.2244
     LOOP+:  cpu time      9.9177: real time     10.0040


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7896: real time      2.8099
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9146: real time      2.9359

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8871578E-01  (-0.5079124E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0811282 magnetization 

  free energy =  -0.179683884296E+04  energy without entropy=  -0.179683884296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0328: real time      1.0409
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0599: real time      0.0605
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4561: real time      1.4674

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3449418E-02  (-0.3548365E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0809754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765

  free energy =  -0.179684229237E+04  energy without entropy=  -0.179684229237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0633
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2687: real time      0.2709
  RMM-DIIS:  cpu time      1.3330: real time      1.3486
    ORTHCH:  cpu time      0.0634: real time      0.0639
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0646: real time      0.0654
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8077: real time      1.8274

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.5894134E-03  (-0.6063063E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0811522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9612
  0.9612  0.9612

  free energy =  -0.179684288179E+04  energy without entropy=  -0.179684288179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0884
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2708: real time      0.2735
  RMM-DIIS:  cpu time      1.1081: real time      1.1210
    ORTHCH:  cpu time      0.0639: real time      0.0646
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5454: real time      1.5625

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.6510687E-04  (-0.8217022E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0811522 magnetization 

  free energy =  -0.179684294689E+04  energy without entropy=  -0.179684294689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0648: real time      0.0653
    FORLOC:  cpu time      0.0462: real time      0.0464
    FORNL :  cpu time      0.6862: real time      0.6919
    FORCOR:  cpu time      0.1179: real time      0.1184
    FORHAR:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84294689 eV

  energy  without entropy=    -1796.84294689  energy(sigma->0) =    -1796.84294689
 
 d Force =-0.8445972E-01[-0.138E+00,-0.312E-01]  d Energy =-0.8462536E-01 0.166E-03
 d Force = 0.2025993E+01[ 0.176E+01, 0.229E+01]  d Ewald  = 0.2025923E+01 0.699E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.037741    1.214173
  FORCE total and by dimension   21.030090    6.769612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.842947  see above
  kinetic energy EKIN   =        14.652000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.190947 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.2136: real time      0.2215
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135902.54 KBytes
  max/ min on nodes  :       7011.63       4314.55

    ORTHCH:  cpu time      0.2592: real time      0.2612
     LOOP+:  cpu time      9.2879: real time      9.3817


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.3719: real time      3.3999
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0619: real time      0.0624
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.5124: real time      3.5416

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5399300E-01  (-0.4276482E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0836518 magnetization 

  free energy =  -0.179678888879E+04  energy without entropy=  -0.179678888879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2526: real time      0.2544
  RMM-DIIS:  cpu time      1.0751: real time      1.0834
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0662: real time      0.0665
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5336: real time      1.5451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3403590E-02  (-0.3550509E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0841285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5030
  0.5030

  free energy =  -0.179679229238E+04  energy without entropy=  -0.179679229238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2431: real time      0.2447
  RMM-DIIS:  cpu time      1.2136: real time      1.2222
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6432: real time      1.6546

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.6003360E-03  (-0.6175013E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0846891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8868
  0.8868  0.8868

  free energy =  -0.179679289272E+04  energy without entropy=  -0.179679289272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.0045: real time      1.0117
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3643: real time      1.3738

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) :-0.3801553E-04  (-0.8482935E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0846891 magnetization 

  free energy =  -0.179679293073E+04  energy without entropy=  -0.179679293073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0379: real time      0.0393
    FORNL :  cpu time      0.5849: real time      0.5935
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.79293073 eV

  energy  without entropy=    -1796.79293073  energy(sigma->0) =    -1796.79293073
 
 d Force =-0.5004072E-01[-0.102E+00, 0.145E-02]  d Energy =-0.5001616E-01-0.246E-04
 d Force = 0.2086492E+01[ 0.182E+01, 0.235E+01]  d Ewald  = 0.2086585E+01-0.933E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.880231    1.214064
  FORCE total and by dimension   21.028205    6.540936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.792931  see above
  kinetic energy EKIN   =        14.601897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191034 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.1865: real time      0.2207
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135897.26 KBytes
  max/ min on nodes  :       7008.43       4312.96

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      9.3967: real time      9.5094


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.6411: real time      2.6596
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7675: real time      2.7869

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1909434E-01  (-0.3694260E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0861602 magnetization 

  free energy =  -0.179677379838E+04  energy without entropy=  -0.179677379838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1007
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0575: real time      1.0651
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5096: real time      1.5198

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3092156E-02  (-0.3161734E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0873005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4994
  0.4994

  free energy =  -0.179677689054E+04  energy without entropy=  -0.179677689054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0658
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.1840: real time      1.1929
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6031: real time      1.6148

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.5056439E-03  (-0.5121790E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0880065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8424
  0.8424  0.8424

  free energy =  -0.179677739618E+04  energy without entropy=  -0.179677739618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      0.9243: real time      0.9308
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2831: real time      1.2920

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.5401035E-04  (-0.7596739E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0880065 magnetization 

  free energy =  -0.179677745019E+04  energy without entropy=  -0.179677745019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5861
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.77745019 eV

  energy  without entropy=    -1796.77745019  energy(sigma->0) =    -1796.77745019
 
 d Force =-0.1561801E-01[-0.684E-01, 0.371E-01]  d Energy =-0.1548054E-01-0.137E-03
 d Force = 0.2137457E+01[ 0.187E+01, 0.241E+01]  d Ewald  = 0.2137697E+01-0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.462391    1.200538
  FORCE total and by dimension   20.793931    5.995933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.777450  see above
  kinetic energy EKIN   =        14.585744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.191706 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.1924: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135903.52 KBytes
  max/ min on nodes  :       7008.07       4313.65

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.5104: real time      8.5879


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8110: real time      2.8328
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9361: real time      2.9588

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7047336E-02  (-0.3003865E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0892895 magnetization 

  free energy =  -0.179678444352E+04  energy without entropy=  -0.179678444352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0212: real time      1.0286
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2988431E-02  (-0.3043912E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0907460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.179678743195E+04  energy without entropy=  -0.179678743195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2111: real time      1.2204
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6333

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5314615E-03  (-0.5457575E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0916143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  0.8944  0.8944

  free energy =  -0.179678796341E+04  energy without entropy=  -0.179678796341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8947: real time      0.9017
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2523: real time      1.2616

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.5329215E-04  (-0.7054371E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0916143 magnetization 

  free energy =  -0.179678801670E+04  energy without entropy=  -0.179678801670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5867
    FORCOR:  cpu time      0.1123: real time      0.1166
    FORHAR:  cpu time      0.0574: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78801670 eV

  energy  without entropy=    -1796.78801670  energy(sigma->0) =    -1796.78801670
 
 d Force = 0.1031891E-01[-0.454E-01, 0.660E-01]  d Energy = 0.1056651E-01-0.248E-03
 d Force = 0.2157260E+01[ 0.188E+01, 0.244E+01]  d Ewald  = 0.2157600E+01-0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0826


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.871860    1.177043
  FORCE total and by dimension   20.386978    5.775729
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.788017  see above
  kinetic energy EKIN   =        14.595238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192779 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.2035: real time      0.2405
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135899.67 KBytes
  max/ min on nodes  :       7007.79       4313.11

    ORTHCH:  cpu time      0.2562: real time      0.2583
     LOOP+:  cpu time      8.6579: real time      8.7667


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0636
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time      2.9223: real time      2.9453
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0572: real time      3.0813

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1948223E-01  (-0.3718955E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0935823 magnetization 

  free energy =  -0.179680744564E+04  energy without entropy=  -0.179680744564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2360: real time      0.2374
  RMM-DIIS:  cpu time      1.1300: real time      1.1379
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5488: real time      1.5592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2964003E-02  (-0.3046487E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0945199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  0.8223

  free energy =  -0.179681040964E+04  energy without entropy=  -0.179681040964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2296: real time      1.2382
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6440: real time      1.6553

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4953611E-03  (-0.5027899E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0950907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9123
  0.9123  0.9123

  free energy =  -0.179681090500E+04  energy without entropy=  -0.179681090500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8962: real time      0.9028
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2547: real time      1.2635

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.6135206E-04  (-0.7231827E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0950907 magnetization 

  free energy =  -0.179681096635E+04  energy without entropy=  -0.179681096635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5940: real time      0.5984
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.81096635 eV

  energy  without entropy=    -1796.81096635  energy(sigma->0) =    -1796.81096635
 
 d Force = 0.2267375E-01[-0.371E-01, 0.824E-01]  d Energy = 0.2294965E-01-0.276E-03
 d Force = 0.2133207E+01[ 0.184E+01, 0.243E+01]  d Ewald  = 0.2133590E+01-0.383E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.723898    1.148960
  FORCE total and by dimension   19.900574    5.654988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.810966  see above
  kinetic energy EKIN   =        14.617041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193925 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1894: real time      0.1995
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135909.09 KBytes
  max/ min on nodes  :       7006.41       4313.42

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.8611: real time      8.9371


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7784: real time      2.7987
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9049: real time      2.9262

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1725235E-01  (-0.2739144E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0973413 magnetization 

  free energy =  -0.179682815735E+04  energy without entropy=  -0.179682815735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0192: real time      1.0264
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2839080E-02  (-0.2905176E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0986125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.179683099643E+04  energy without entropy=  -0.179683099643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2448: real time      1.2561
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6528: real time      1.6667

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.5019454E-03  (-0.5176536E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0992935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.179683149838E+04  energy without entropy=  -0.179683149838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8757: real time      0.8823
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2321: real time      1.2410

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.5554889E-04  (-0.6699770E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0992935 magnetization 

  free energy =  -0.179683155393E+04  energy without entropy=  -0.179683155393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6355: real time      0.6389
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83155393 eV

  energy  without entropy=    -1796.83155393  energy(sigma->0) =    -1796.83155393
 
 d Force = 0.2034153E-01[-0.431E-01, 0.838E-01]  d Energy = 0.2058758E-01-0.246E-03
 d Force = 0.2064248E+01[ 0.176E+01, 0.237E+01]  d Ewald  = 0.2064620E+01-0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0744


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.558664    1.122058
  FORCE total and by dimension   19.434612    5.500039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.831554  see above
  kinetic energy EKIN   =        14.636712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194842 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1847: real time      0.2172
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135912.31 KBytes
  max/ min on nodes  :       7007.50       4315.10

    ORTHCH:  cpu time      0.2518: real time      0.2537
     LOOP+:  cpu time      8.6397: real time      8.7385


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0650
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      2.9801: real time      3.0017
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1169: real time      3.1399

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3525286E-02  (-0.3420931E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1030637 magnetization 

  free energy =  -0.179683502366E+04  energy without entropy=  -0.179683502366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1026
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2414: real time      0.2428
  RMM-DIIS:  cpu time      1.0720: real time      1.0793
    ORTHCH:  cpu time      0.0599: real time      0.0604
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5440: real time      1.5542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2937577E-02  (-0.2974355E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1034086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4957
  0.4957

  free energy =  -0.179683796124E+04  energy without entropy=  -0.179683796124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0621
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.1893: real time      1.1980
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6048: real time      1.6171

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4535091E-03  (-0.4782036E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1035638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  0.7032  0.7032

  free energy =  -0.179683841475E+04  energy without entropy=  -0.179683841475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8876: real time      0.8939
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2456: real time      1.2541

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4923025E-04  (-0.7257495E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1035638 magnetization 

  free energy =  -0.179683846398E+04  energy without entropy=  -0.179683846398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5873: real time      0.5907
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83846398 eV

  energy  without entropy=    -1796.83846398  energy(sigma->0) =    -1796.83846398
 
 d Force = 0.6651022E-02[-0.591E-01, 0.724E-01]  d Energy = 0.6910053E-02-0.259E-03
 d Force = 0.1960740E+01[ 0.165E+01, 0.227E+01]  d Ewald  = 0.1961061E+01-0.321E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.373921    1.101532
  FORCE total and by dimension   19.079100    5.325748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.838464  see above
  kinetic energy EKIN   =        14.643071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195393 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2336: real time      0.2403
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135910.93 KBytes
  max/ min on nodes  :       7007.67       4314.98

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.9087: real time      8.9791


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8266: real time      2.8471
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9533: real time      2.9746

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1565524E-01  (-0.3410967E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1071901 magnetization 

  free energy =  -0.179682275951E+04  energy without entropy=  -0.179682275951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0242: real time      1.0316
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3049830E-02  (-0.3167620E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1078417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845

  free energy =  -0.179682580934E+04  energy without entropy=  -0.179682580934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0851
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1969: real time      1.2055
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6441

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5576534E-03  (-0.5802068E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1083736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  0.9314  0.9314

  free energy =  -0.179682636699E+04  energy without entropy=  -0.179682636699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9824: real time      0.9898
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3402: real time      1.3499

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.5009156E-04  (-0.8123680E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1083736 magnetization 

  free energy =  -0.179682641708E+04  energy without entropy=  -0.179682641708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5884
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82641708 eV

  energy  without entropy=    -1796.82641708  energy(sigma->0) =    -1796.82641708
 
 d Force =-0.1215426E-01[-0.784E-01, 0.540E-01]  d Energy =-0.1204690E-01-0.107E-03
 d Force = 0.1841463E+01[ 0.153E+01, 0.216E+01]  d Ewald  = 0.1841719E+01-0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.191411    1.090544
  FORCE total and by dimension   18.888777    5.139278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.826417  see above
  kinetic energy EKIN   =        14.631076
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195341 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1819: real time      0.2196
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135914.60 KBytes
  max/ min on nodes  :       7007.82       4317.43

    ORTHCH:  cpu time      0.2677: real time      0.2690
     LOOP+:  cpu time      8.7419: real time      8.8460


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7779: real time      2.7984
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9051: real time      2.9266

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3224490E-01  (-0.4015816E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1132444 magnetization 

  free energy =  -0.179679412209E+04  energy without entropy=  -0.179679412209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.0239: real time      1.0312
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3198724E-02  (-0.3381316E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1134268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.179679732082E+04  energy without entropy=  -0.179679732082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.1990: real time      1.2103
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6098: real time      1.6236

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.5666688E-03  (-0.5944421E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1136322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9024
  0.9024  0.9024

  free energy =  -0.179679788748E+04  energy without entropy=  -0.179679788748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.9367: real time      0.9438
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2926: real time      1.3021

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) :-0.4247368E-04  (-0.8246455E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1136322 magnetization 

  free energy =  -0.179679792996E+04  energy without entropy=  -0.179679792996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5876
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.79792996 eV

  energy  without entropy=    -1796.79792996  energy(sigma->0) =    -1796.79792996
 
 d Force =-0.2856645E-01[-0.932E-01, 0.360E-01]  d Energy =-0.2848713E-01-0.793E-04
 d Force = 0.1728209E+01[ 0.142E+01, 0.204E+01]  d Ewald  = 0.1728410E+01-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.882379    1.089411
  FORCE total and by dimension   18.869157    5.754801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.797930  see above
  kinetic energy EKIN   =        14.603088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194842 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   378.540
 mean temperature <T/S>/<1/S>  :   378.540

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.021
    WAVPRE:  cpu time      0.1946: real time      0.2078
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135909.48 KBytes
  max/ min on nodes  :       7008.14       4318.69

    ORTHCH:  cpu time      0.2523: real time      0.2540
     LOOP+:  cpu time      8.6252: real time      8.7037


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8719: real time      2.8944
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0093: real time      3.0329

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3902992E-01  (-0.4003847E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1200746 magnetization 

  free energy =  -0.179675885756E+04  energy without entropy=  -0.179675885756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0813
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2611: real time      0.2630
  RMM-DIIS:  cpu time      1.1064: real time      1.1145
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5828: real time      1.5942

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3059331E-02  (-0.3112097E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1195698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6785
  0.6785

  free energy =  -0.179676191689E+04  energy without entropy=  -0.179676191689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2455: real time      0.2471
  RMM-DIIS:  cpu time      1.2374: real time      1.2463
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6712: real time      1.6829

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.5378831E-03  (-0.5584436E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1194012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.7587  0.7587

  free energy =  -0.179676245478E+04  energy without entropy=  -0.179676245478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      0.9096: real time      0.9161
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2731: real time      1.2820

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.5563286E-04  (-0.7295134E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1194012 magnetization 

  free energy =  -0.179676251041E+04  energy without entropy=  -0.179676251041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6393: real time      0.6435
    FORCOR:  cpu time      0.1160: real time      0.1165
    FORHAR:  cpu time      0.0531: real time      0.0532
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.76251041 eV

  energy  without entropy=    -1796.76251041  energy(sigma->0) =    -1796.76251041
 
 d Force =-0.3553007E-01[-0.969E-01, 0.258E-01]  d Energy =-0.3541955E-01-0.111E-03
 d Force = 0.1640425E+01[ 0.133E+01, 0.195E+01]  d Ewald  = 0.1640605E+01-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.650534    1.095511
  FORCE total and by dimension   18.974814    6.290240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.762510  see above
  kinetic energy EKIN   =        14.568401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194109 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.026
    WAVPRE:  cpu time      0.1898: real time      0.1991
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135910.88 KBytes
  max/ min on nodes  :       7006.25       4320.15

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      8.9571: real time      9.0390


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7229: real time      2.7419
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8465: real time      2.8663

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3189721E-01  (-0.3637978E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1253636 magnetization 

  free energy =  -0.179673055757E+04  energy without entropy=  -0.179673055757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2669: real time      0.2684
  RMM-DIIS:  cpu time      1.1046: real time      1.1120
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5513: real time      1.5616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3007172E-02  (-0.3067693E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1250401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6130
  0.6130

  free energy =  -0.179673356474E+04  energy without entropy=  -0.179673356474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2070: real time      1.2162
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6347

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.6344078E-03  (-0.6534958E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1249593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680  0.6680

  free energy =  -0.179673419915E+04  energy without entropy=  -0.179673419915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2307
  RMM-DIIS:  cpu time      0.9120: real time      0.9187
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2698: real time      1.2786

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.5164390E-04  (-0.7304200E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1249593 magnetization 

  free energy =  -0.179673425079E+04  energy without entropy=  -0.179673425079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5854
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73425079 eV

  energy  without entropy=    -1796.73425079  energy(sigma->0) =    -1796.73425079
 
 d Force =-0.2836020E-01[-0.856E-01, 0.289E-01]  d Energy =-0.2825962E-01-0.101E-03
 d Force = 0.1589457E+01[ 0.129E+01, 0.189E+01]  d Ewald  = 0.1589655E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.309182    1.104054
  FORCE total and by dimension   19.122784    6.687686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.734251  see above
  kinetic energy EKIN   =        14.540919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193331 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.1906: real time      0.1996
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135907.61 KBytes
  max/ min on nodes  :       7005.27       4319.99

    ORTHCH:  cpu time      0.2226: real time      0.2243
     LOOP+:  cpu time      8.6329: real time      8.7090


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.2650: real time      3.3249
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0660: real time      0.0663
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      3.4062: real time      3.4671

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9161195E-02  (-0.3702977E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1307515 magnetization 

  free energy =  -0.179672503795E+04  energy without entropy=  -0.179672503795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2645: real time      0.2662
  RMM-DIIS:  cpu time      1.0662: real time      1.0736
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5419: real time      1.5521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2549919E-02  (-0.2606942E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1303155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5237
  0.5237

  free energy =  -0.179672758787E+04  energy without entropy=  -0.179672758787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2405: real time      0.2425
  RMM-DIIS:  cpu time      1.2289: real time      1.2387
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6679

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4640682E-03  (-0.4740972E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1301256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  0.7444  0.7444

  free energy =  -0.179672805194E+04  energy without entropy=  -0.179672805194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2358: real time      0.2375
  RMM-DIIS:  cpu time      0.8975: real time      0.9039
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2630: real time      1.2719

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.4682841E-04  (-0.6865491E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1301256 magnetization 

  free energy =  -0.179672809877E+04  energy without entropy=  -0.179672809877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5914
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72809877 eV

  energy  without entropy=    -1796.72809877  energy(sigma->0) =    -1796.72809877
 
 d Force =-0.6366924E-02[-0.599E-01, 0.472E-01]  d Energy =-0.6152024E-02-0.215E-03
 d Force = 0.1575825E+01[ 0.128E+01, 0.187E+01]  d Ewald  = 0.1576088E+01-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.729496    1.109674
  FORCE total and by dimension   19.220123    6.897271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.728099  see above
  kinetic energy EKIN   =        14.535222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192877 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.1852: real time      0.2233
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135908.59 KBytes
  max/ min on nodes  :       7004.93       4319.71

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      9.2057: real time      9.3527


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8707: real time      2.8916
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      0.0741: real time      0.0744
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0233: real time      3.0451

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.2462060E-01  (-0.2760469E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1356032 magnetization 

  free energy =  -0.179675267254E+04  energy without entropy=  -0.179675267254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0231: real time      1.0302
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2184622E-02  (-0.2274764E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1353995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.179675485716E+04  energy without entropy=  -0.179675485716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2327
  RMM-DIIS:  cpu time      1.2435: real time      1.2521
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6564: real time      1.6690

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4255980E-03  (-0.4365211E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1354041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  0.8113  0.8113

  free energy =  -0.179675528276E+04  energy without entropy=  -0.179675528276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8754: real time      0.8815
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2354: real time      1.2439

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3105000E-04  (-0.6088728E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1354041 magnetization 

  free energy =  -0.179675531381E+04  energy without entropy=  -0.179675531381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5865
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75531381 eV

  energy  without entropy=    -1796.75531381  energy(sigma->0) =    -1796.75531381
 
 d Force = 0.2709175E-01[-0.240E-01, 0.782E-01]  d Energy = 0.2721504E-01-0.123E-03
 d Force = 0.1588976E+01[ 0.130E+01, 0.188E+01]  d Ewald  = 0.1589327E+01-0.350E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.838576    1.108748
  FORCE total and by dimension   19.204080    6.882342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.755314  see above
  kinetic energy EKIN   =        14.562600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.192714 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.1921: real time      0.1994
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135904.73 KBytes
  max/ min on nodes  :       7003.22       4319.64

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.6989: real time      8.7692


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8827: real time      2.9031
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0071: real time      3.0283

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6323945E-01  (-0.2567110E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1401344 magnetization 

  free energy =  -0.179681852221E+04  energy without entropy=  -0.179681852221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      1.0195: real time      1.0268
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4487: real time      1.4593

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2119283E-02  (-0.2170166E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1399906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.179682064149E+04  energy without entropy=  -0.179682064149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2142: real time      1.2230
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6366

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4562167E-03  (-0.4615828E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1399272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7514
  0.7514  0.7514

  free energy =  -0.179682109771E+04  energy without entropy=  -0.179682109771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2645: real time      0.2660
  RMM-DIIS:  cpu time      0.8596: real time      0.8660
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2601

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4342286E-04  (-0.5885675E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1399272 magnetization 

  free energy =  -0.179682114113E+04  energy without entropy=  -0.179682114113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5831: real time      0.5868
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82114113 eV

  energy  without entropy=    -1796.82114113  energy(sigma->0) =    -1796.82114113
 
 d Force = 0.6568190E-01[ 0.149E-01, 0.116E+00]  d Energy = 0.6582732E-01-0.145E-03
 d Force = 0.1609815E+01[ 0.132E+01, 0.190E+01]  d Ewald  = 0.1610261E+01-0.446E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.613296    1.099464
  FORCE total and by dimension   19.043270    6.628178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0101

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.821141  see above
  kinetic energy EKIN   =        14.628110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193031 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.1830: real time      0.2218
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135915.31 KBytes
  max/ min on nodes  :       7001.03       4323.73

    ORTHCH:  cpu time      0.2273: real time      0.2290
     LOOP+:  cpu time      8.6709: real time      8.7847


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6729: real time      2.6926
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7966: real time      2.8172

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.9926771E-01  (-0.3121001E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1436386 magnetization 

  free energy =  -0.179692036541E+04  energy without entropy=  -0.179692036541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2288
  RMM-DIIS:  cpu time      1.0191: real time      1.0264
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4527: real time      1.4631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2122656E-02  (-0.2178762E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1439639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

  free energy =  -0.179692248807E+04  energy without entropy=  -0.179692248807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2328
  RMM-DIIS:  cpu time      1.3564: real time      1.3695
    ORTHCH:  cpu time      0.0620: real time      0.0628
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.0658: real time      0.0661
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7905: real time      1.8067

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4276222E-03  (-0.4257280E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1442571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  0.8031  0.8031

  free energy =  -0.179692291569E+04  energy without entropy=  -0.179692291569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2616: real time      0.2633
  RMM-DIIS:  cpu time      0.9485: real time      0.9551
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3468: real time      1.3561

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.4644973E-04  (-0.5802607E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1442571 magnetization 

  free energy =  -0.179692296214E+04  energy without entropy=  -0.179692296214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0606: real time      0.0609
    FORLOC:  cpu time      0.0435: real time      0.0437
    FORNL :  cpu time      0.6419: real time      0.6455
    FORCOR:  cpu time      0.1106: real time      0.1116
    FORHAR:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.92296214 eV

  energy  without entropy=    -1796.92296214  energy(sigma->0) =    -1796.92296214
 
 d Force = 0.1016571E+00[ 0.493E-01, 0.154E+00]  d Energy = 0.1018210E+00-0.164E-03
 d Force = 0.1616087E+01[ 0.131E+01, 0.192E+01]  d Ewald  = 0.1616604E+01-0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.071585    1.082892
  FORCE total and by dimension   18.756234    6.141726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.922962  see above
  kinetic energy EKIN   =        14.729181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.193781 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.1978: real time      0.2075
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135921.63 KBytes
  max/ min on nodes  :       6999.05       4324.24

    ORTHCH:  cpu time      0.2387: real time      0.2413
     LOOP+:  cpu time      8.8431: real time      8.9244


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0613
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.1257: real time      3.1550
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0640: real time      0.0645
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2647: real time      3.2956

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1257374E+00  (-0.2877782E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1465390 magnetization 

  free energy =  -0.179704865314E+04  energy without entropy=  -0.179704865314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0651
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2679: real time      0.2698
  RMM-DIIS:  cpu time      1.1208: real time      1.1291
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5863: real time      1.5976

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2126010E-02  (-0.2205234E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1473764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  0.7527

  free energy =  -0.179705077915E+04  energy without entropy=  -0.179705077915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2525: real time      0.2546
  RMM-DIIS:  cpu time      1.3661: real time      1.3787
    ORTHCH:  cpu time      0.0625: real time      0.0632
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8232: real time      1.8398

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4390810E-03  (-0.4341091E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1478916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  0.7505  0.7505

  free energy =  -0.179705121823E+04  energy without entropy=  -0.179705121823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2693: real time      0.2720
  RMM-DIIS:  cpu time      0.9588: real time      0.9675
    ORTHCH:  cpu time      0.0653: real time      0.0660
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3703: real time      1.3831

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4669067E-04  (-0.5612113E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1478916 magnetization 

  free energy =  -0.179705126492E+04  energy without entropy=  -0.179705126492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0650: real time      0.0654
    FORLOC:  cpu time      0.0467: real time      0.0468
    FORNL :  cpu time      0.6938: real time      0.7049
    FORCOR:  cpu time      0.1164: real time      0.1169
    FORHAR:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05126492 eV

  energy  without entropy=    -1797.05126492  energy(sigma->0) =    -1797.05126492
 
 d Force = 0.1281771E+00[ 0.727E-01, 0.184E+00]  d Energy = 0.1283028E+00-0.126E-03
 d Force = 0.1587396E+01[ 0.127E+01, 0.191E+01]  d Ewald  = 0.1587941E+01-0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.267623    1.061577
  FORCE total and by dimension   18.387054    5.451471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.051265  see above
  kinetic energy EKIN   =        14.856494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.194771 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.965
    WAVPRE:  cpu time      0.2003: real time      0.2380
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135933.53 KBytes
  max/ min on nodes  :       6996.71       4327.74

    ORTHCH:  cpu time      0.2555: real time      0.2574
     LOOP+:  cpu time      9.6005: real time      9.7291


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time      3.1888: real time      3.2165
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0659: real time      0.0665
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.3373: real time      3.3663

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1379812E+00  (-0.2825431E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1494910 magnetization 

  free energy =  -0.179718919948E+04  energy without entropy=  -0.179718919948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0887
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2624: real time      0.2646
  RMM-DIIS:  cpu time      1.1643: real time      1.1742
    ORTHCH:  cpu time      0.0607: real time      0.0614
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0660: real time      0.0664
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6593: real time      1.6732

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2415434E-02  (-0.2464066E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1508855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5666
  0.5666

  free energy =  -0.179719161491E+04  energy without entropy=  -0.179719161491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0686
    SETDIJ:  cpu time      0.0136: real time      0.0140
    EDDIAG:  cpu time      0.2687: real time      0.2708
  RMM-DIIS:  cpu time      1.3985: real time      1.4111
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0665: real time      0.0669
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8773: real time      1.8980

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5686010E-03  (-0.5700549E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1517810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.5824  0.5824

  free energy =  -0.179719218351E+04  energy without entropy=  -0.179719218351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2680: real time      0.2699
  RMM-DIIS:  cpu time      0.9864: real time      0.9935
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3942: real time      1.4043

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.4927263E-04  (-0.6313026E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1517810 magnetization 

  free energy =  -0.179719223278E+04  energy without entropy=  -0.179719223278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0450: real time      0.0451
    FORNL :  cpu time      0.6574: real time      0.6611
    FORCOR:  cpu time      0.1115: real time      0.1121
    FORHAR:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19223278 eV

  energy  without entropy=    -1797.19223278  energy(sigma->0) =    -1797.19223278
 
 d Force = 0.1407488E+00[ 0.814E-01, 0.200E+00]  d Energy = 0.1409679E+00-0.219E-03
 d Force = 0.1509893E+01[ 0.117E+01, 0.185E+01]  d Ewald  = 0.1510416E+01-0.523E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.264765    1.039312
  FORCE total and by dimension   18.001419    4.591561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.192233  see above
  kinetic energy EKIN   =        14.996269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195964 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.958
    WAVPRE:  cpu time      0.1992: real time      0.2109
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135926.81 KBytes
  max/ min on nodes  :       6994.81       4329.27

    ORTHCH:  cpu time      0.2427: real time      0.2440
     LOOP+:  cpu time      9.7532: real time      9.8518


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8290: real time      2.8495
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9574: real time      2.9788

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1351752E+00  (-0.3746898E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1534118 magnetization 

  free energy =  -0.179732735867E+04  energy without entropy=  -0.179732735867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0226: real time      1.0303
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4493

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2424958E-02  (-0.2461363E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1545464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  0.4244

  free energy =  -0.179732978363E+04  energy without entropy=  -0.179732978363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0638
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2363: real time      1.2453
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6506: real time      1.6656

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4922580E-03  (-0.4920480E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1552663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692  0.5692

  free energy =  -0.179733027589E+04  energy without entropy=  -0.179733027589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2920: real time      0.2940
  RMM-DIIS:  cpu time      0.9117: real time      0.9187
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3314: real time      1.3414

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.5069786E-04  (-0.6573988E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1552663 magnetization 

  free energy =  -0.179733032659E+04  energy without entropy=  -0.179733032659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6262: real time      0.6295
    FORCOR:  cpu time      0.1037: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.33032659 eV

  energy  without entropy=    -1797.33032659  energy(sigma->0) =    -1797.33032659
 
 d Force = 0.1379184E+00[ 0.748E-01, 0.201E+00]  d Energy = 0.1380938E+00-0.175E-03
 d Force = 0.1378408E+01[ 0.102E+01, 0.173E+01]  d Ewald  = 0.1378884E+01-0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.305927    1.019598
  FORCE total and by dimension   17.659952    3.606963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.330327  see above
  kinetic energy EKIN   =        15.133258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197069 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.956
    WAVPRE:  cpu time      0.2092: real time      0.2163
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.62 KBytes
  max/ min on nodes  :       6993.78       4329.51

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.7833: real time      8.8582


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7147: real time      2.7352
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8383: real time      2.8597

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1179604E+00  (-0.3154643E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1566277 magnetization 

  free energy =  -0.179744823629E+04  energy without entropy=  -0.179744823629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.0192: real time      1.0268
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2322101E-02  (-0.2409060E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1580289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.5247

  free energy =  -0.179745055839E+04  energy without entropy=  -0.179745055839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      1.2085: real time      1.2180
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6364

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4903312E-03  (-0.4952690E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1589655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8708
  0.8708  0.8708

  free energy =  -0.179745104873E+04  energy without entropy=  -0.179745104873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.9047: real time      0.9107
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2634: real time      1.2716

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3771710E-04  (-0.6712103E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1589655 magnetization 

  free energy =  -0.179745108644E+04  energy without entropy=  -0.179745108644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5845: real time      0.5886
    FORCOR:  cpu time      0.1139: real time      0.1146
    FORHAR:  cpu time      0.0723: real time      0.0731
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.45108644 eV

  energy  without entropy=    -1797.45108644  energy(sigma->0) =    -1797.45108644
 
 d Force = 0.1206588E+00[ 0.543E-01, 0.187E+00]  d Energy = 0.1207599E+00-0.101E-03
 d Force = 0.1196283E+01[ 0.827E+00, 0.157E+01]  d Ewald  = 0.1196699E+01-0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.226453    1.004607
  FORCE total and by dimension   17.400304    2.846440
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.451086  see above
  kinetic energy EKIN   =        15.253134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197952 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   382.426
 mean temperature <T/S>/<1/S>  :   382.426

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.959
    WAVPRE:  cpu time      0.2107: real time      0.2753
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135927.52 KBytes
  max/ min on nodes  :       6993.15       4330.33

    ORTHCH:  cpu time      0.2588: real time      0.2604
     LOOP+:  cpu time      8.6033: real time      8.7338


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0631
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.0328: real time      3.0548
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1697: real time      3.1929

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8818641E-01  (-0.3186197E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1595474 magnetization 

  free energy =  -0.179753923514E+04  energy without entropy=  -0.179753923514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2409: real time      0.2424
  RMM-DIIS:  cpu time      1.0467: real time      1.0541
    ORTHCH:  cpu time      0.0593: real time      0.0620
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4853

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2582219E-02  (-0.2752313E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1617326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  0.7285

  free energy =  -0.179754181736E+04  energy without entropy=  -0.179754181736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      1.2111: real time      1.2196
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6393

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5874382E-03  (-0.5924406E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1629619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9341
  0.9341  0.9341

  free energy =  -0.179754240480E+04  energy without entropy=  -0.179754240480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0098: real time      1.0165
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3744: real time      1.3834

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.4610627E-04  (-0.7529410E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1629619 magnetization 

  free energy =  -0.179754245090E+04  energy without entropy=  -0.179754245090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0957: real time      0.0961
    FORLOC:  cpu time      0.0432: real time      0.0433
    FORNL :  cpu time      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54245090 eV

  energy  without entropy=    -1797.54245090  energy(sigma->0) =    -1797.54245090
 
 d Force = 0.9125469E-01[ 0.223E-01, 0.160E+00]  d Energy = 0.9136446E-01-0.110E-03
 d Force = 0.9732653E+00[ 0.591E+00, 0.136E+01]  d Ewald  = 0.9736320E+00-0.367E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.105629    0.996063
  FORCE total and by dimension   17.252320    2.750625
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.542451  see above
  kinetic energy EKIN   =        15.343822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198629 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.966
    WAVPRE:  cpu time      0.1935: real time      0.2032
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135926.94 KBytes
  max/ min on nodes  :       6987.89       4332.47

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.0474: real time      9.1224


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9137: real time      2.9338
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0433: real time      3.0644

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5021482E-01  (-0.3011230E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1653614 magnetization 

  free energy =  -0.179759261962E+04  energy without entropy=  -0.179759261962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1015
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2347: real time      0.2361
  RMM-DIIS:  cpu time      1.0272: real time      1.0343
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4962

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2301668E-02  (-0.2375541E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1664383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  0.7691

  free energy =  -0.179759492129E+04  energy without entropy=  -0.179759492129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      1.2043: real time      1.2129
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6209: real time      1.6320

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4557719E-03  (-0.4586091E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1671647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064  0.7064

  free energy =  -0.179759537706E+04  energy without entropy=  -0.179759537706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      0.8750: real time      0.8812
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2454

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.5049817E-04  (-0.5996487E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1671647 magnetization 

  free energy =  -0.179759542756E+04  energy without entropy=  -0.179759542756E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5868: real time      0.5900
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0498: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59542756 eV

  energy  without entropy=    -1797.59542756  energy(sigma->0) =    -1797.59542756
 
 d Force = 0.5282374E-01[-0.180E-01, 0.124E+00]  d Energy = 0.5297666E-01-0.153E-03
 d Force = 0.7243896E+00[ 0.333E+00, 0.112E+01]  d Ewald  = 0.7247036E+00-0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.943453    0.994963
  FORCE total and by dimension   17.233272    2.779327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.595428  see above
  kinetic energy EKIN   =        15.396331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199096 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.976
    WAVPRE:  cpu time      0.1845: real time      0.2172
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135919.62 KBytes
  max/ min on nodes  :       6984.34       4332.16

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.7320: real time      8.8353


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.0492: real time      3.0734
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1767: real time      3.2017

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6442242E-02  (-0.3113746E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1711614 magnetization 

  free energy =  -0.179760181930E+04  energy without entropy=  -0.179760181930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0229: real time      1.0301
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2286785E-02  (-0.2333353E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1714122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.179760410609E+04  energy without entropy=  -0.179760410609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2306: real time      0.2328
  RMM-DIIS:  cpu time      1.2021: real time      1.2104
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6273

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.4132465E-03  (-0.4209607E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1717712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  0.4404  0.4404

  free energy =  -0.179760451933E+04  energy without entropy=  -0.179760451933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2355: real time      0.2369
  RMM-DIIS:  cpu time      0.8835: real time      0.8896
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2476: real time      1.2562

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.5324642E-04  (-0.5857697E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1717712 magnetization 

  free energy =  -0.179760457258E+04  energy without entropy=  -0.179760457258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5824: real time      0.5856
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60457258 eV

  energy  without entropy=    -1797.60457258  energy(sigma->0) =    -1797.60457258
 
 d Force = 0.8982748E-02[-0.629E-01, 0.809E-01]  d Energy = 0.9145021E-02-0.162E-03
 d Force = 0.4674062E+00[ 0.723E-01, 0.863E+00]  d Ewald  = 0.4676927E+00-0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.750554    1.002031
  FORCE total and by dimension   17.355682    2.873792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.604573  see above
  kinetic energy EKIN   =        15.405283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199290 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.989
    WAVPRE:  cpu time      0.1942: real time      0.2012
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135921.48 KBytes
  max/ min on nodes  :       6982.28       4335.50

    ORTHCH:  cpu time      0.2244: real time      0.2261
     LOOP+:  cpu time      8.8513: real time      8.9242


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8414: real time      2.8618
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9646: real time      2.9861

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3895672E-01  (-0.2545255E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1756687 magnetization 

  free energy =  -0.179756556261E+04  energy without entropy=  -0.179756556261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2361: real time      0.2376
  RMM-DIIS:  cpu time      1.0201: real time      1.0272
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2261251E-02  (-0.2290823E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1763459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2925
  0.2925

  free energy =  -0.179756782386E+04  energy without entropy=  -0.179756782386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2448: real time      1.2633
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0205: real time      0.0205
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6753: real time      1.6966

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4343916E-03  (-0.4388672E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1768303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3190
  0.3190  0.3190

  free energy =  -0.179756825825E+04  energy without entropy=  -0.179756825825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2784
    SETDIJ:  cpu time      0.1191: real time      0.1194
    EDDIAG:  cpu time      0.4368: real time      0.4387
  RMM-DIIS:  cpu time      0.8493: real time      0.8556
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7394: real time      1.7497

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.4959271E-04  (-0.5553047E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1768303 magnetization 

  free energy =  -0.179756830785E+04  energy without entropy=  -0.179756830785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5790: real time      0.5821
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.56830785 eV

  energy  without entropy=    -1797.56830785  energy(sigma->0) =    -1797.56830785
 
 d Force =-0.3661710E-01[-0.109E+00, 0.358E-01]  d Energy =-0.3626473E-01-0.352E-03
 d Force = 0.2213283E+00[-0.173E+00, 0.616E+00]  d Ewald  = 0.2215911E+00-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.247876    1.017923
  FORCE total and by dimension   17.630952    3.657645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.568308  see above
  kinetic energy EKIN   =        15.368936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199372 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.1905: real time      0.1996
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.59 KBytes
  max/ min on nodes  :       6980.98       4337.20

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      9.1565: real time      9.2389


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7822: real time      2.8031
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9037: real time      2.9256

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8186524E-01  (-0.3076410E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1812912 magnetization 

  free energy =  -0.179748639301E+04  energy without entropy=  -0.179748639301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0845
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0210: real time      1.0287
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4511: real time      1.4658

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2280776E-02  (-0.2346284E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1815574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1610
  0.1610

  free energy =  -0.179748867379E+04  energy without entropy=  -0.179748867379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.2363: real time      1.2455
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6574

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4310931E-03  (-0.4331038E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1818020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5414
  0.5414  0.5414

  free energy =  -0.179748910488E+04  energy without entropy=  -0.179748910488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      0.8719: real time      0.8786
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2311: real time      1.2401

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2959295E-04  (-0.6058060E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1818020 magnetization 

  free energy =  -0.179748913447E+04  energy without entropy=  -0.179748913447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5869
    FORCOR:  cpu time      0.1027: real time      0.1033
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.48913447 eV

  energy  without entropy=    -1797.48913447  energy(sigma->0) =    -1797.48913447
 
 d Force =-0.7962309E-01[-0.151E+00,-0.815E-02]  d Energy =-0.7917337E-01-0.450E-03
 d Force = 0.5137154E-02[-0.384E+00, 0.394E+00]  d Ewald  = 0.5367225E-02-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.032043    1.042127
  FORCE total and by dimension   18.050165    4.490619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.489134  see above
  kinetic energy EKIN   =        15.289884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199250 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.017
    WAVPRE:  cpu time      0.1921: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135922.47 KBytes
  max/ min on nodes  :       6979.45       4336.91

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.5756: real time      8.6528


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.0249: real time      3.0482
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0603: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1594: real time      3.1838

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1178524E+00  (-0.3259330E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1863862 magnetization 

  free energy =  -0.179737125245E+04  energy without entropy=  -0.179737125245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0643
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2513: real time      0.2530
  RMM-DIIS:  cpu time      1.1773: real time      1.1860
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6330

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2491539E-02  (-0.2636239E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1870949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2980
  0.2980

  free energy =  -0.179737374399E+04  energy without entropy=  -0.179737374399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2391: real time      0.2407
  RMM-DIIS:  cpu time      1.2461: real time      1.2549
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6750: real time      1.6867

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5354661E-03  (-0.5512713E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1876111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9323
  0.9323  0.9323

  free energy =  -0.179737427946E+04  energy without entropy=  -0.179737427946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0464: real time      1.0540
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4110: real time      1.4209

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) :-0.3854070E-04  (-0.8990026E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1876111 magnetization 

  free energy =  -0.179737431800E+04  energy without entropy=  -0.179737431800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0542
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5953: real time      0.5994
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37431800 eV

  energy  without entropy=    -1797.37431800  energy(sigma->0) =    -1797.37431800
 
 d Force =-0.1152792E+00[-0.185E+00,-0.457E-01]  d Energy =-0.1148165E+00-0.463E-03
 d Force =-0.1637588E+00[-0.544E+00, 0.216E+00]  d Ewald  =-0.1635652E+00-0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.892033    1.074131
  FORCE total and by dimension   18.604491    5.354445
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.374318  see above
  kinetic energy EKIN   =        15.175465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198853 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.028
    WAVPRE:  cpu time      0.1901: real time      0.2009
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135918.30 KBytes
  max/ min on nodes  :       6975.38       4337.68

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      9.2256: real time      9.3064


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7822: real time      2.8020
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9073: real time      2.9281

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1414791E+00  (-0.3691851E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1924063 magnetization 

  free energy =  -0.179723280036E+04  energy without entropy=  -0.179723280036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0240: real time      1.0314
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4388: real time      1.4489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2155473E-02  (-0.2827483E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1929849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9008
  0.9008

  free energy =  -0.179723495583E+04  energy without entropy=  -0.179723495583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2438: real time      1.2533
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6541: real time      1.6661

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5589823E-03  (-0.5839880E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1936002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0931
  1.0931  1.0931

  free energy =  -0.179723551481E+04  energy without entropy=  -0.179723551481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.9704: real time      0.9775
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3276: real time      1.3370

 eigenvalue-minimisations  :  1405
 total energy-change (2. order) :-0.3489591E-04  (-0.7882256E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1936002 magnetization 

  free energy =  -0.179723554971E+04  energy without entropy=  -0.179723554971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6367: real time      0.6402
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.23554971 eV

  energy  without entropy=    -1797.23554971  energy(sigma->0) =    -1797.23554971
 
 d Force =-0.1389702E+00[-0.205E+00,-0.726E-01]  d Energy =-0.1387683E+00-0.202E-03
 d Force =-0.2709381E+00[-0.638E+00, 0.965E-01]  d Ewald  =-0.2707842E+00-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.753872    1.111267
  FORCE total and by dimension   19.247713    6.184177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.235550  see above
  kinetic energy EKIN   =        15.037571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197979 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.035
    WAVPRE:  cpu time      0.1848: real time      0.2202
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135917.02 KBytes
  max/ min on nodes  :       6974.73       4337.58

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7180: real time      8.8198


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7151: real time      2.7340
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8396: real time      2.8594

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1502222E+00  (-0.4691633E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2008645 magnetization 

  free energy =  -0.179708529260E+04  energy without entropy=  -0.179708529260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      1.0227: real time      1.0299
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2585872E-02  (-0.2783900E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1992448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0420
  1.0420

  free energy =  -0.179708787847E+04  energy without entropy=  -0.179708787847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2824: real time      0.2846
  RMM-DIIS:  cpu time      1.1812: real time      1.1937
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6445: real time      1.6605

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4611556E-03  (-0.4698829E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1988513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0803
  1.0803  1.0803

  free energy =  -0.179708833963E+04  energy without entropy=  -0.179708833963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0686
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.9261: real time      0.9334
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2890: real time      1.2996

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.6584347E-04  (-0.7481986E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1988513 magnetization 

  free energy =  -0.179708840547E+04  energy without entropy=  -0.179708840547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5857
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.08840547 eV

  energy  without entropy=    -1797.08840547  energy(sigma->0) =    -1797.08840547
 
 d Force =-0.1472619E+00[-0.210E+00,-0.844E-01]  d Energy =-0.1471442E+00-0.118E-03
 d Force =-0.3071876E+00[-0.660E+00, 0.460E-01]  d Ewald  =-0.3070687E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.535147    1.149638
  FORCE total and by dimension   19.912315    6.913122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.088405  see above
  kinetic energy EKIN   =        14.891481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196925 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.036
    WAVPRE:  cpu time      0.1906: real time      0.1988
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135916.57 KBytes
  max/ min on nodes  :       6971.48       4337.56

    ORTHCH:  cpu time      0.2513: real time      0.2529
     LOOP+:  cpu time      8.5788: real time      8.6533


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7003: real time      2.7213
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8357: real time      2.8576

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1412630E+00  (-0.3107767E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2047702 magnetization 

  free energy =  -0.179694707659E+04  energy without entropy=  -0.179694707659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0926
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2592: real time      0.2609
  RMM-DIIS:  cpu time      1.0802: real time      1.0877
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5604: real time      1.5710

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2331173E-02  (-0.2416102E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2043925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6047

  free energy =  -0.179694940776E+04  energy without entropy=  -0.179694940776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2421: real time      0.2437
  RMM-DIIS:  cpu time      1.2293: real time      1.2384
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6598: real time      1.6717

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4689332E-03  (-0.4779722E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2043153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  0.8023  0.8023

  free energy =  -0.179694987670E+04  energy without entropy=  -0.179694987670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.9519: real time      0.9609
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3139: real time      1.3253

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3997235E-04  (-0.6655163E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2043153 magnetization 

  free energy =  -0.179694991667E+04  energy without entropy=  -0.179694991667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6071: real time      0.6175
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.94991667 eV

  energy  without entropy=    -1796.94991667  energy(sigma->0) =    -1796.94991667
 
 d Force =-0.1386028E+00[-0.197E+00,-0.798E-01]  d Energy =-0.1384888E+00-0.114E-03
 d Force =-0.2704517E+00[-0.609E+00, 0.683E-01]  d Ewald  =-0.2703464E+00-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.155511    1.184012
  FORCE total and by dimension   20.507693    7.474324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.949917  see above
  kinetic energy EKIN   =        14.753957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195960 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.030
    WAVPRE:  cpu time      0.1851: real time      0.2136
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135924.59 KBytes
  max/ min on nodes  :       6968.64       4339.42

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.7399: real time      8.8449


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0713
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time      2.8443: real time      2.8662
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0655: real time      0.0663
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9975: real time      3.0208

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1168228E+00  (-0.3942150E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2095491 magnetization 

  free energy =  -0.179683305390E+04  energy without entropy=  -0.179683305390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1185
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.2730: real time      0.2756
  RMM-DIIS:  cpu time      1.1624: real time      1.1730
    ORTHCH:  cpu time      0.0657: real time      0.0661
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7005: real time      1.7153

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2370297E-02  (-0.2529522E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2094563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880

  free energy =  -0.179683542420E+04  energy without entropy=  -0.179683542419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0649
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2705: real time      0.2728
  RMM-DIIS:  cpu time      1.3714: real time      1.3826
    ORTHCH:  cpu time      0.0638: real time      0.0642
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0645: real time      0.0649
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8506: real time      1.8660

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5520012E-03  (-0.5526393E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2094986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0494
  1.0494  1.0494

  free energy =  -0.179683597620E+04  energy without entropy=  -0.179683597620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2704: real time      0.2723
  RMM-DIIS:  cpu time      1.0066: real time      1.0142
    ORTHCH:  cpu time      0.0606: real time      0.0611
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4155: real time      1.4262

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.5029337E-04  (-0.7569100E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2094986 magnetization 

  free energy =  -0.179683602649E+04  energy without entropy=  -0.179683602649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0608: real time      0.0612
    FORLOC:  cpu time      0.0431: real time      0.0432
    FORNL :  cpu time      0.6418: real time      0.6455
    FORCOR:  cpu time      0.1092: real time      0.1097
    FORHAR:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83602649 eV

  energy  without entropy=    -1796.83602649  energy(sigma->0) =    -1796.83602649
 
 d Force =-0.1141023E+00[-0.170E+00,-0.585E-01]  d Energy =-0.1138902E+00-0.212E-03
 d Force =-0.1675137E+00[-0.494E+00, 0.159E+00]  d Ewald  =-0.1674082E+00-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0815


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.544281    1.210165
  FORCE total and by dimension   20.960670    7.811976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.836026  see above
  kinetic energy EKIN   =        14.640662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195364 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   391.481
 mean temperature <T/S>/<1/S>  :   391.481

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.019
    WAVPRE:  cpu time      0.2035: real time      0.2182
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135927.41 KBytes
  max/ min on nodes  :       6968.72       4340.35

    ORTHCH:  cpu time      0.2372: real time      0.2387
     LOOP+:  cpu time      9.4261: real time      9.5174


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.9093: real time      2.9303
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0369: real time      3.0588

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8057926E-01  (-0.3731385E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2139517 magnetization 

  free energy =  -0.179675539694E+04  energy without entropy=  -0.179675539694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2356
  RMM-DIIS:  cpu time      1.7506: real time      1.7633
    ORTHCH:  cpu time      0.0664: real time      0.0669
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0666: real time      0.0673
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1915: real time      2.2076

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2175306E-02  (-0.2475565E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2137938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8251
  0.8251

  free energy =  -0.179675757224E+04  energy without entropy=  -0.179675757224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0735
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2868: real time      0.2891
  RMM-DIIS:  cpu time      1.3495: real time      1.3617
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8512: real time      1.8673

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4968814E-03  (-0.5001422E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2139573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9146
  0.9146  0.9146

  free energy =  -0.179675806912E+04  energy without entropy=  -0.179675806912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2611: real time      0.2637
  RMM-DIIS:  cpu time      0.9735: real time      0.9810
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3711: real time      1.3822

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.3668827E-04  (-0.6755465E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2139573 magnetization 

  free energy =  -0.179675810581E+04  energy without entropy=  -0.179675810581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0594
    FORLOC:  cpu time      0.0417: real time      0.0419
    FORNL :  cpu time      0.6234: real time      0.6270
    FORCOR:  cpu time      0.1084: real time      0.1090
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75810581 eV

  energy  without entropy=    -1796.75810581  energy(sigma->0) =    -1796.75810581
 
 d Force =-0.7804715E-01[-0.132E+00,-0.243E-01]  d Energy =-0.7792068E-01-0.126E-03
 d Force =-0.1278254E-01[-0.329E+00, 0.304E+00]  d Ewald  =-0.1266543E-01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.645151    1.224814
  FORCE total and by dimension   21.214403    7.882978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.758106  see above
  kinetic energy EKIN   =        14.563025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195081 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1965: real time      0.2079
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135935.07 KBytes
  max/ min on nodes  :       6968.75       4341.31

    ORTHCH:  cpu time      0.2331: real time      0.2345
     LOOP+:  cpu time      9.8738: real time      9.9627


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.9366: real time      2.9571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0626: real time      3.0840

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3907176E-01  (-0.3301530E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2171989 magnetization 

  free energy =  -0.179671899737E+04  energy without entropy=  -0.179671899736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.0255: real time      1.0330
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4687: real time      1.4789

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062781E-02  (-0.2113568E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2174011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942

  free energy =  -0.179672106015E+04  energy without entropy=  -0.179672106015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.1990: real time      1.2197
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6115: real time      1.6348

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4378095E-03  (-0.4419002E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2177124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347  0.7347

  free energy =  -0.179672149796E+04  energy without entropy=  -0.179672149796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8516: real time      0.8576
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2195

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.4417355E-04  (-0.5316605E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2177124 magnetization 

  free energy =  -0.179672154213E+04  energy without entropy=  -0.179672154213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6189: real time      0.6223
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72154213 eV

  energy  without entropy=    -1796.72154213  energy(sigma->0) =    -1796.72154213
 
 d Force =-0.3671251E-01[-0.903E-01, 0.169E-01]  d Energy =-0.3656368E-01-0.149E-03
 d Force = 0.1741980E+00[-0.137E+00, 0.485E+00]  d Ewald  = 0.1743132E+00-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.452260    1.228275
  FORCE total and by dimension   21.274341    7.688791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.721542  see above
  kinetic energy EKIN   =        14.526323
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195219 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1933: real time      0.2007
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135937.68 KBytes
  max/ min on nodes  :       6968.06       4339.56

    ORTHCH:  cpu time      0.2535: real time      0.2549
     LOOP+:  cpu time      8.7653: real time      8.8466


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0683
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9233: real time      2.9467
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0524: real time      3.0799

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1569029E-02  (-0.2104012E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2197837 magnetization 

  free energy =  -0.179672306698E+04  energy without entropy=  -0.179672306698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2282
  RMM-DIIS:  cpu time      1.1306: real time      1.1425
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5520: real time      1.5669

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1875260E-02  (-0.1986112E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2204473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372

  free energy =  -0.179672494224E+04  energy without entropy=  -0.179672494224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2587: real time      0.2604
  RMM-DIIS:  cpu time      1.2816: real time      1.2908
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7345: real time      1.7467

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4280316E-03  (-0.4300275E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2210205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  0.7843  0.7843

  free energy =  -0.179672537028E+04  energy without entropy=  -0.179672537028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2432: real time      0.2447
  RMM-DIIS:  cpu time      0.8635: real time      0.8699
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2385: real time      1.2474

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3688149E-04  (-0.5319379E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2210205 magnetization 

  free energy =  -0.179672540716E+04  energy without entropy=  -0.179672540716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.5946: real time      0.5980
    FORCOR:  cpu time      0.1038: real time      0.1043
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72540716 eV

  energy  without entropy=    -1796.72540716  energy(sigma->0) =    -1796.72540716
 
 d Force = 0.3666384E-02[-0.511E-01, 0.584E-01]  d Energy = 0.3865028E-02-0.199E-03
 d Force = 0.3733858E+00[ 0.650E-01, 0.682E+00]  d Ewald  = 0.3734578E+00-0.720E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.993063    1.221836
  FORCE total and by dimension   21.162815    7.259912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.725407  see above
  kinetic energy EKIN   =        14.529665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.195743 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.1846: real time      0.2147
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135950.70 KBytes
  max/ min on nodes  :       6965.38       4340.90

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.9325: real time      9.0488


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7930: real time      2.8163
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9190: real time      2.9432

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3612983E-01  (-0.2559426E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2225149 magnetization 

  free energy =  -0.179676150011E+04  energy without entropy=  -0.179676150011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0542: real time      1.0613
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4636: real time      1.4734

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2047193E-02  (-0.2119161E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2233713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.5999

  free energy =  -0.179676354730E+04  energy without entropy=  -0.179676354730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2329
  RMM-DIIS:  cpu time      2.3287: real time      2.3440
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7398: real time      2.7598

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3709754E-03  (-0.3828196E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2240200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103  0.7103

  free energy =  -0.179676391827E+04  energy without entropy=  -0.179676391827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      0.8660: real time      0.8727
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2351

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3635011E-04  (-0.5609455E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2240200 magnetization 

  free energy =  -0.179676395462E+04  energy without entropy=  -0.179676395462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6202: real time      0.6244
    FORCOR:  cpu time      0.1188: real time      0.1196
    FORHAR:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.76395462 eV

  energy  without entropy=    -1796.76395462  energy(sigma->0) =    -1796.76395462
 
 d Force = 0.3843776E-01[-0.182E-01, 0.950E-01]  d Energy = 0.3854747E-01-0.110E-03
 d Force = 0.5677707E+00[ 0.260E+00, 0.876E+00]  d Ewald  = 0.5677688E+00 0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.324644    1.209199
  FORCE total and by dimension   20.943934    6.647920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.763955  see above
  kinetic energy EKIN   =        14.567588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.196366 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.977
    WAVPRE:  cpu time      0.2140: real time      0.2225
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135961.85 KBytes
  max/ min on nodes  :       6964.26       4339.88

    ORTHCH:  cpu time      0.2667: real time      0.2684
     LOOP+:  cpu time      9.8382: real time      9.9228


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0656
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      3.0357: real time      3.0604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1720: real time      3.1978

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6304675E-01  (-0.2485013E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2248107 magnetization 

  free energy =  -0.179682696502E+04  energy without entropy=  -0.179682696502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0620
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2399: real time      0.2416
  RMM-DIIS:  cpu time      1.0690: real time      1.0767
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4937: real time      1.5054

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2061944E-02  (-0.2119932E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2259047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5321
  0.5321

  free energy =  -0.179682902697E+04  energy without entropy=  -0.179682902697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.2059: real time      1.2172
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6363

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4055252E-03  (-0.4186169E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2267204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961  0.6961

  free energy =  -0.179682943249E+04  energy without entropy=  -0.179682943249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      0.8498: real time      0.8561
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2106: real time      1.2195

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3108909E-04  (-0.5517247E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2267204 magnetization 

  free energy =  -0.179682946358E+04  energy without entropy=  -0.179682946358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82946358 eV

  energy  without entropy=    -1796.82946358  energy(sigma->0) =    -1796.82946358
 
 d Force = 0.6540158E-01[ 0.695E-02, 0.124E+00]  d Energy = 0.6550896E-01-0.107E-03
 d Force = 0.7455853E+00[ 0.437E+00, 0.105E+01]  d Ewald  = 0.7454922E+00 0.931E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.512581    1.193386
  FORCE total and by dimension   20.670050    5.913021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.829464  see above
  kinetic energy EKIN   =        14.632405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197059 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.975
    WAVPRE:  cpu time      0.1867: real time      0.2260
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135975.45 KBytes
  max/ min on nodes  :       6962.02       4340.04

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.8615: real time      8.9947


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8455: real time      2.8668
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9921

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8194211E-01  (-0.2932113E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2269909 magnetization 

  free energy =  -0.179691137460E+04  energy without entropy=  -0.179691137460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0614: real time      1.0685
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4752: real time      1.4849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2242909E-02  (-0.2332848E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2280970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  0.5507

  free energy =  -0.179691361751E+04  energy without entropy=  -0.179691361751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2338
  RMM-DIIS:  cpu time      1.1961: real time      1.2070
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6240

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3905538E-03  (-0.4047278E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2290559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  0.7991  0.7991

  free energy =  -0.179691400806E+04  energy without entropy=  -0.179691400806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.9062: real time      0.9125
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2652: real time      1.2742

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2583149E-04  (-0.5866042E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2290559 magnetization 

  free energy =  -0.179691403389E+04  energy without entropy=  -0.179691403389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5890
    FORCOR:  cpu time      0.1043: real time      0.1048
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.91403389 eV

  energy  without entropy=    -1796.91403389  energy(sigma->0) =    -1796.91403389
 
 d Force = 0.8460742E-01[ 0.249E-01, 0.144E+00]  d Energy = 0.8457031E-01 0.371E-04
 d Force = 0.9001477E+00[ 0.590E+00, 0.121E+01]  d Ewald  = 0.8999673E+00 0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.437387    1.177071
  FORCE total and by dimension   20.387475    5.124031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.914034  see above
  kinetic energy EKIN   =        14.716444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.197590 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.976
    WAVPRE:  cpu time      0.1842: real time      0.2224
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135970.31 KBytes
  max/ min on nodes  :       6960.42       4339.84

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.6838: real time      8.7876


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7070: real time      2.7269
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8319: real time      2.8527

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9445389E-01  (-0.2507155E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2289464 magnetization 

  free energy =  -0.179700846196E+04  energy without entropy=  -0.179700846195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0649: real time      1.0722
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4768: real time      1.4868

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2356557E-02  (-0.2443840E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2304557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.179701081851E+04  energy without entropy=  -0.179701081851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.1945: real time      1.2031
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6181

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4195884E-03  (-0.4349704E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2315694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  0.7957  0.7957

  free energy =  -0.179701123810E+04  energy without entropy=  -0.179701123810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2881: real time      0.2899
  RMM-DIIS:  cpu time      0.9006: real time      0.9068
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3163: real time      1.3250

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2712706E-04  (-0.6140097E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2315694 magnetization 

  free energy =  -0.179701126523E+04  energy without entropy=  -0.179701126523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5861
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0501: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.01126523 eV

  energy  without entropy=    -1797.01126523  energy(sigma->0) =    -1797.01126523
 
 d Force = 0.9733594E-01[ 0.370E-01, 0.158E+00]  d Energy = 0.9723133E-01 0.105E-03
 d Force = 0.1027922E+01[ 0.717E+00, 0.134E+01]  d Ewald  = 0.1027673E+01 0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.540474    1.161267
  FORCE total and by dimension   20.113731    4.857754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.011265  see above
  kinetic energy EKIN   =        14.813254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198011 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.978
    WAVPRE:  cpu time      0.1838: real time      0.2210
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135973.86 KBytes
  max/ min on nodes  :       6958.02       4338.73

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.5665: real time      8.6848


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8231: real time      2.8431
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9481: real time      2.9689

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1016489E+00  (-0.2875530E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2318984 magnetization 

  free energy =  -0.179711288705E+04  energy without entropy=  -0.179711288705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0560: real time      1.0637
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4676: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2623675E-02  (-0.2703835E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2328634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.179711551073E+04  energy without entropy=  -0.179711551072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.2042: real time      1.2129
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6146: real time      1.6262

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5049920E-03  (-0.5194480E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2338186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368  0.7368

  free energy =  -0.179711601572E+04  energy without entropy=  -0.179711601571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0636
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8961: real time      0.9027
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2540: real time      1.2674

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3788236E-04  (-0.6477488E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2338186 magnetization 

  free energy =  -0.179711605360E+04  energy without entropy=  -0.179711605360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0665: real time      0.0666
    FORNL :  cpu time      0.5861: real time      0.5896
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.11605360 eV

  energy  without entropy=    -1797.11605360  energy(sigma->0) =    -1797.11605360
 
 d Force = 0.1049573E+00[ 0.444E-01, 0.166E+00]  d Energy = 0.1047884E+00 0.169E-03
 d Force = 0.1126746E+01[ 0.815E+00, 0.144E+01]  d Ewald  = 0.1126467E+01 0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.476423    1.146304
  FORCE total and by dimension   19.854568    4.749850
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.116054  see above
  kinetic energy EKIN   =        14.917727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198327 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1925: real time      0.1990
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135973.94 KBytes
  max/ min on nodes  :       6958.62       4338.24

    ORTHCH:  cpu time      0.2413: real time      0.2430
     LOOP+:  cpu time      8.6803: real time      8.7533


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.0750: real time      3.0962
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2058: real time      3.2278

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1055643E+00  (-0.2378587E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2338352 magnetization 

  free energy =  -0.179722158005E+04  energy without entropy=  -0.179722158003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0853
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0757: real time      1.0833
    ORTHCH:  cpu time      0.0909: real time      0.0913
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5557: real time      1.5664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2494644E-02  (-0.2550125E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2352870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.179722407470E+04  energy without entropy=  -0.179722407468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2479: real time      0.2504
  RMM-DIIS:  cpu time      1.3262: real time      1.3363
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0543: real time      0.0652
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7653: real time      1.7897

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4387911E-03  (-0.4537669E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2363624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633  0.6633

  free energy =  -0.179722451349E+04  energy without entropy=  -0.179722451347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      0.9258: real time      0.9325
    ORTHCH:  cpu time      0.0721: real time      0.0725
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3068: real time      1.3172

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4121920E-04  (-0.6015094E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2363624 magnetization 

  free energy =  -0.179722455471E+04  energy without entropy=  -0.179722455469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5886
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22455471 eV

  energy  without entropy=    -1797.22455469  energy(sigma->0) =    -1797.22455470
 
 d Force = 0.1086037E+00[ 0.481E-01, 0.169E+00]  d Energy = 0.1085011E+00 0.103E-03
 d Force = 0.1193834E+01[ 0.881E+00, 0.151E+01]  d Ewald  = 0.1193558E+01 0.276E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.251069    1.132019
  FORCE total and by dimension   19.607136    4.525206
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.224555  see above
  kinetic energy EKIN   =        15.025871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.198683 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.980
    WAVPRE:  cpu time      0.1936: real time      0.2021
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135979.27 KBytes
  max/ min on nodes  :       6960.38       4340.17

    ORTHCH:  cpu time      0.2265: real time      0.2278
     LOOP+:  cpu time      9.1875: real time      9.2757


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9030: real time      2.9240
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0307: real time      3.0526

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1056012E+00  (-0.3090726E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2371061 magnetization 

  free energy =  -0.179733011472E+04  energy without entropy=  -0.179733011463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0201: real time      1.0274
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2731357E-02  (-0.2784705E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2379215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722

  free energy =  -0.179733284608E+04  energy without entropy=  -0.179733284599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.1890: real time      1.2002
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6063: real time      1.6200

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4258680E-03  (-0.4364660E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2386185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608  0.6608

  free energy =  -0.179733327195E+04  energy without entropy=  -0.179733327186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.9464: real time      0.9544
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3046: real time      1.3148

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.4439946E-04  (-0.6246963E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2386185 magnetization 

  free energy =  -0.179733331634E+04  energy without entropy=  -0.179733331626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0455
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.33331634 eV

  energy  without entropy=    -1797.33331626  energy(sigma->0) =    -1797.33331630
 
 d Force = 0.1088266E+00[ 0.485E-01, 0.169E+00]  d Energy = 0.1087616E+00 0.649E-04
 d Force = 0.1225772E+01[ 0.912E+00, 0.154E+01]  d Ewald  = 0.1225532E+01 0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.891741    1.118564
  FORCE total and by dimension   19.374095    4.201576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.333316  see above
  kinetic energy EKIN   =        15.134269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199047 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   381.450
 mean temperature <T/S>/<1/S>  :   381.450

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.1953: real time      0.2083
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135978.98 KBytes
  max/ min on nodes  :       6960.97       4340.26

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.7205: real time      8.8069


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9791: real time      2.9998
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.1050: real time      3.1266

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1027148E+00  (-0.3260400E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2385187 magnetization 

  free energy =  -0.179743598671E+04  energy without entropy=  -0.179743598631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0246: real time      1.0322
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2827464E-02  (-0.2887007E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2401131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  0.5475

  free energy =  -0.179743881417E+04  energy without entropy=  -0.179743881376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.1811: real time      1.1896
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5965: real time      1.6076

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4248314E-03  (-0.4368378E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2411827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.179743923901E+04  energy without entropy=  -0.179743923860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9808: real time      0.9877
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3383: real time      1.3475

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.4395259E-04  (-0.6424874E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2411827 magnetization 

  free energy =  -0.179743928296E+04  energy without entropy=  -0.179743928256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5788: real time      0.5822
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43928296 eV

  energy  without entropy=    -1797.43928256  energy(sigma->0) =    -1797.43928276
 
 d Force = 0.1059943E+00[ 0.459E-01, 0.166E+00]  d Energy = 0.1059666E+00 0.277E-04
 d Force = 0.1219030E+01[ 0.903E+00, 0.154E+01]  d Ewald  = 0.1218844E+01 0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.437204    1.106748
  FORCE total and by dimension   19.169432    3.807105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.439283  see above
  kinetic energy EKIN   =        15.239886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199397 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1925: real time      0.2002
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135976.12 KBytes
  max/ min on nodes  :       6959.02       4340.41

    ORTHCH:  cpu time      0.2209: real time      0.2223
     LOOP+:  cpu time      8.8121: real time      8.8832


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9649: real time      2.9854
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0912: real time      3.1126

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.9677249E-01  (-0.3277687E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2414415 magnetization 

  free energy =  -0.179753601149E+04  energy without entropy=  -0.179753600956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2356: real time      0.2373
  RMM-DIIS:  cpu time      1.0186: real time      1.0259
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3230966E-02  (-0.3298006E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2425329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5310
  0.5310

  free energy =  -0.179753924246E+04  energy without entropy=  -0.179753924054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2124: real time      1.2217
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6348

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.5815180E-03  (-0.5945955E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2434894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870  0.6870

  free energy =  -0.179753982398E+04  energy without entropy=  -0.179753982206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0832
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.9074: real time      0.9144
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2874: real time      1.2969

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4760383E-04  (-0.7315636E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2434894 magnetization 

  free energy =  -0.179753987158E+04  energy without entropy=  -0.179753986970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5828
    FORCOR:  cpu time      0.1040: real time      0.1056
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.53987158 eV

  energy  without entropy=    -1797.53986970  energy(sigma->0) =    -1797.53987064
 
 d Force = 0.1005551E+00[ 0.406E-01, 0.160E+00]  d Energy = 0.1005886E+00-0.335E-04
 d Force = 0.1170744E+01[ 0.852E+00, 0.149E+01]  d Ewald  = 0.1170613E+01 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.936103    1.096890
  FORCE total and by dimension   18.998692    3.689536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.539872  see above
  kinetic energy EKIN   =        15.340135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.199737 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1835: real time      0.2294
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135980.42 KBytes
  max/ min on nodes  :       6958.81       4340.14

    ORTHCH:  cpu time      0.2804: real time      0.2822
     LOOP+:  cpu time      8.8286: real time      8.9405


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.1957: real time      3.2228
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0799
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.3492: real time      3.3778

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8909620E-01  (-0.4540665E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2436561 magnetization 

  free energy =  -0.179762892018E+04  energy without entropy=  -0.179762891146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0758
    SETDIJ:  cpu time      0.0365: real time      0.0366
    EDDIAG:  cpu time      1.4192: real time      1.4272
  RMM-DIIS:  cpu time      1.1284: real time      1.1364
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7851: real time      2.8027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3622053E-02  (-0.3679756E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2448685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5593
  0.5593

  free energy =  -0.179763254223E+04  energy without entropy=  -0.179763253346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0893
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2540: real time      0.2558
  RMM-DIIS:  cpu time      1.3422: real time      1.3547
    ORTHCH:  cpu time      0.0635: real time      0.0640
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0657: real time      0.0661
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8299: real time      1.8458

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.6299526E-03  (-0.6350557E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2457093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  0.7386  0.7386

  free energy =  -0.179763317219E+04  energy without entropy=  -0.179763316354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0650
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2708: real time      0.2730
  RMM-DIIS:  cpu time      1.0436: real time      1.0532
    ORTHCH:  cpu time      0.0634: real time      0.0641
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4703

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.6107680E-04  (-0.8308611E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2457093 magnetization 

  free energy =  -0.179763323326E+04  energy without entropy=  -0.179763322471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0642: real time      0.0646
    FORLOC:  cpu time      0.0463: real time      0.0466
    FORNL :  cpu time      0.6825: real time      0.6931
    FORCOR:  cpu time      0.1163: real time      0.1168
    FORHAR:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63323326 eV

  energy  without entropy=    -1797.63322471  energy(sigma->0) =    -1797.63322899
 
 d Force = 0.9331012E-01[ 0.339E-01, 0.153E+00]  d Energy = 0.9336168E-01-0.516E-04
 d Force = 0.1079254E+01[ 0.758E+00, 0.140E+01]  d Ewald  = 0.1079183E+01 0.717E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.508411    1.089230
  FORCE total and by dimension   18.866015    3.721936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.633233  see above
  kinetic energy EKIN   =        15.433220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.200013 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2024: real time      0.2431
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135974.33 KBytes
  max/ min on nodes  :       6961.43       4337.12

    ORTHCH:  cpu time      0.2517: real time      0.2535
     LOOP+:  cpu time     10.9602: real time     11.0949


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0634
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.3506: real time      3.3809
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0656: real time      0.0660
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4950: real time      3.5264

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.8111095E-01  (-0.4427852E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2457298 magnetization 

  free energy =  -0.179771428313E+04  energy without entropy=  -0.179771424694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0657
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2713: real time      0.2732
  RMM-DIIS:  cpu time      1.1420: real time      1.1541
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0620: real time      0.0624
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3453556E-02  (-0.3544400E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2467846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179771773669E+04  energy without entropy=  -0.179771770124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0625
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2692: real time      0.2713
  RMM-DIIS:  cpu time      1.3291: real time      1.3412
    ORTHCH:  cpu time      0.0625: real time      0.0629
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0652: real time      0.0660
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8045: real time      1.8207

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.5397832E-03  (-0.5421006E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2478074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  0.7449  0.7449

  free energy =  -0.179771827647E+04  energy without entropy=  -0.179771824096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0657
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2705: real time      0.2727
  RMM-DIIS:  cpu time      1.0351: real time      1.0442
    ORTHCH:  cpu time      0.0628: real time      0.0631
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4489: real time      1.4613

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.6358810E-04  (-0.7989478E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2478074 magnetization 

  free energy =  -0.179771834006E+04  energy without entropy=  -0.179771830536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0646: real time      0.0650
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.6785: real time      0.6824
    FORCOR:  cpu time      0.1158: real time      0.1164
    FORHAR:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.71834006 eV

  energy  without entropy=    -1797.71830536  energy(sigma->0) =    -1797.71832271
 
 d Force = 0.8502680E-01[ 0.258E-01, 0.144E+00]  d Energy = 0.8510680E-01-0.800E-04
 d Force = 0.9441632E+00[ 0.620E+00, 0.127E+01]  d Ewald  = 0.9441580E+00 0.521E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0827


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.473276    1.083535
  FORCE total and by dimension   18.767370    3.712562
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.718340  see above
  kinetic energy EKIN   =        15.518102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.200238 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2079: real time      0.2148
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135967.08 KBytes
  max/ min on nodes  :       6960.84       4337.73

    ORTHCH:  cpu time      0.2492: real time      0.2509
     LOOP+:  cpu time      9.9013: real time      9.9961


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      3.0620: real time      3.0843
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1962: real time      3.2195

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.7228608E-01  (-0.3795643E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2482501 magnetization 

  free energy =  -0.179779056256E+04  energy without entropy=  -0.179779043437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0658
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0351: real time      1.0424
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4551: real time      1.4687

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3444654E-02  (-0.3494138E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2491990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.179779400721E+04  energy without entropy=  -0.179779387821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.1915: real time      1.2000
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6066: real time      1.6177

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.5554235E-03  (-0.5637358E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2497300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647  0.6647

  free energy =  -0.179779456263E+04  energy without entropy=  -0.179779443686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0791
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.9100: real time      0.9164
    ORTHCH:  cpu time      0.0773: real time      0.0777
       DOS:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.3111: real time      1.3200

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.6449063E-04  (-0.7538617E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2497300 magnetization 

  free energy =  -0.179779462712E+04  energy without entropy=  -0.179779450189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0708: real time      0.0714
    FORLOC:  cpu time      0.0420: real time      0.0421
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1062: real time      0.1067
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.79462712 eV

  energy  without entropy=    -1797.79450189  energy(sigma->0) =    -1797.79456451
 
 d Force = 0.7608228E-01[ 0.171E-01, 0.135E+00]  d Energy = 0.7628706E-01-0.205E-03
 d Force = 0.7661929E+00[ 0.440E+00, 0.109E+01]  d Ewald  = 0.7662757E+00-0.828E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.397820    1.079344
  FORCE total and by dimension   18.694779    3.668994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.794627  see above
  kinetic energy EKIN   =        15.594107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.200520 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2133: real time      0.2593
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135963.75 KBytes
  max/ min on nodes  :       6960.15       4339.02

    ORTHCH:  cpu time      0.2421: real time      0.2437
     LOOP+:  cpu time      8.9837: real time      9.1116


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9010: real time      2.9215
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0267: real time      3.0480

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6276702E-01  (-0.4048513E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2501548 magnetization 

  free energy =  -0.179785732966E+04  energy without entropy=  -0.179785693977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0613
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0357: real time      1.0438
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4487: real time      1.4603

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3923830E-02  (-0.3979762E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2502364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.179786125348E+04  energy without entropy=  -0.179786088563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2047: real time      1.2137
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6163: real time      1.6280

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.6778380E-03  (-0.6750153E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2510889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.6821  0.6821

  free energy =  -0.179786193132E+04  energy without entropy=  -0.179786155250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.9256: real time      0.9326
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2825: real time      1.2917

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.8244841E-04  (-0.9275829E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2510889 magnetization 

  free energy =  -0.179786201377E+04  energy without entropy=  -0.179786164961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.86201377 eV

  energy  without entropy=    -1797.86164961  energy(sigma->0) =    -1797.86183169
 
 d Force = 0.6712537E-01[ 0.855E-02, 0.126E+00]  d Energy = 0.6738665E-01-0.261E-03
 d Force = 0.5469197E+00[ 0.219E+00, 0.875E+00]  d Ewald  = 0.5471001E+00-0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.284052    1.076151
  FORCE total and by dimension   18.639474    3.591725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.862014  see above
  kinetic energy EKIN   =        15.661206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.200808 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1911: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135975.22 KBytes
  max/ min on nodes  :       6959.91       4338.02

    ORTHCH:  cpu time      0.2232: real time      0.2249
     LOOP+:  cpu time      8.7167: real time      8.7908


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.9011: real time      2.9231
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0279: real time      3.0508

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5424365E-01  (-0.4038981E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2511544 magnetization 

  free energy =  -0.179791617497E+04  energy without entropy=  -0.179791519174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0731: real time      1.0804
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4849: real time      1.4947

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3584819E-02  (-0.3643982E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2510994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5557
  0.5557

  free energy =  -0.179791975979E+04  energy without entropy=  -0.179791884720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.1984: real time      1.2072
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6104: real time      1.6217

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.5777780E-03  (-0.5778985E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2522523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461  0.6461

  free energy =  -0.179792033757E+04  energy without entropy=  -0.179791938724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.9182: real time      0.9247
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2773: real time      1.2860

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.7288066E-04  (-0.8129291E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2522523 magnetization 

  free energy =  -0.179792041045E+04  energy without entropy=  -0.179791951228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5841
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.92041045 eV

  energy  without entropy=    -1797.91951228  energy(sigma->0) =    -1797.91996136
 
 d Force = 0.5802111E-01[-0.862E-03, 0.117E+00]  d Energy = 0.5839667E-01-0.376E-03
 d Force = 0.2882795E+00[-0.417E-01, 0.618E+00]  d Ewald  = 0.2885756E+00-0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.139124    1.073038
  FORCE total and by dimension   18.585566    3.487114
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.920410  see above
  kinetic energy EKIN   =        15.719224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201186 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1879: real time      0.2343
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135964.63 KBytes
  max/ min on nodes  :       6961.30       4336.08

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7402: real time      8.8683


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9533: real time      2.9745
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0786: real time      3.1008

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.4457177E-01  (-0.3025515E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2518921 magnetization 

  free energy =  -0.179796490933E+04  energy without entropy=  -0.179796291832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0189: real time      1.0266
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3359878E-02  (-0.3409969E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2520046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5220
  0.5220

  free energy =  -0.179796826921E+04  energy without entropy=  -0.179796631720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.2114: real time      1.2239
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6431

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5585589E-03  (-0.5658128E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2524743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731  0.6731

  free energy =  -0.179796882777E+04  energy without entropy=  -0.179796685705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8996: real time      0.9059
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2609: real time      1.2694

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.6244376E-04  (-0.7503172E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2524743 magnetization 

  free energy =  -0.179796889021E+04  energy without entropy=  -0.179796698526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5805: real time      0.5839
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.96889021 eV

  energy  without entropy=    -1797.96698526  energy(sigma->0) =    -1797.96793774
 
 d Force = 0.4797973E-01[-0.115E-01, 0.107E+00]  d Energy = 0.4847977E-01-0.500E-03
 d Force =-0.7282107E-02[-0.339E+00, 0.325E+00]  d Ewald  =-0.6862780E-02-0.419E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.968420    1.069945
  FORCE total and by dimension   18.531993    3.360164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.968890  see above
  kinetic energy EKIN   =        15.767222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.201668 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1917: real time      0.1986
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135968.98 KBytes
  max/ min on nodes  :       6961.30       4334.46

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.7662: real time      8.8399


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8405: real time      2.8609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9665: real time      2.9877

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3283588E-01  (-0.4287610E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2518335 magnetization 

  free energy =  -0.179800166365E+04  energy without entropy=  -0.179799809333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0833
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2919: real time      0.2941
  RMM-DIIS:  cpu time      1.0547: real time      1.0652
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5507: real time      1.5645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3435857E-02  (-0.3490888E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2512509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616

  free energy =  -0.179800509950E+04  energy without entropy=  -0.179800170137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2231: real time      1.2320
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6452

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5410801E-03  (-0.5530591E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2529642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  0.5272  0.5272

  free energy =  -0.179800564058E+04  energy without entropy=  -0.179800203930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2267: real time      0.2284
  RMM-DIIS:  cpu time      0.9204: real time      0.9282
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2749: real time      1.2853

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.7446349E-04  (-0.8291388E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2529642 magnetization 

  free energy =  -0.179800571505E+04  energy without entropy=  -0.179800235721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5852: real time      0.5913
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.00571505 eV

  energy  without entropy=    -1798.00235721  energy(sigma->0) =    -1798.00403613
 
 d Force = 0.3626268E-01[-0.244E-01, 0.970E-01]  d Energy = 0.3682483E-01-0.562E-03
 d Force =-0.3363734E+00[-0.670E+00,-0.286E-02]  d Ewald  =-0.3358327E+00-0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.776710    1.067182
  FORCE total and by dimension   18.484131    3.213897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.005715  see above
  kinetic energy EKIN   =        15.803531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.202184 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1850: real time      0.2197
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135962.84 KBytes
  max/ min on nodes  :       6961.45       4332.57

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.7654: real time      8.8710


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7928: real time      2.8124
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9191: real time      2.9396

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1852831E-01  (-0.4976809E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2498148 magnetization 

  free energy =  -0.179802416889E+04  energy without entropy=  -0.179801887599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0768
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0853: real time      1.0944
    ORTHCH:  cpu time      0.0634: real time      0.0639
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0656: real time      0.0660
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5355: real time      1.5475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3567956E-02  (-0.3585542E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2540905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319

  free energy =  -0.179802773684E+04  energy without entropy=  -0.179802164038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0646
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.3144: real time      0.3164
  RMM-DIIS:  cpu time      1.3006: real time      1.3104
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8273

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.5658690E-03  (-0.5610590E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2471096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3502
  0.4168  0.2837

  free energy =  -0.179802830271E+04  energy without entropy=  -0.179802349810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2497: real time      0.2514
  RMM-DIIS:  cpu time      0.9999: real time      1.0073
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3829: real time      1.3930

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) :-0.3714189E-04  (-0.9107224E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2471096 magnetization 

  free energy =  -0.179802833986E+04  energy without entropy=  -0.179802282612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0402: real time      0.0403
    FORNL :  cpu time      0.6067: real time      0.6103
    FORCOR:  cpu time      0.1054: real time      0.1059
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.02833986 eV

  energy  without entropy=    -1798.02282612  energy(sigma->0) =    -1798.02558299
 
 d Force = 0.2194103E-01[-0.405E-01, 0.844E-01]  d Energy = 0.2262481E-01-0.684E-03
 d Force =-0.6945644E+00[-0.103E+01,-0.360E+00]  d Ewald  =-0.6939149E+00-0.649E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.908360    1.064744
  FORCE total and by dimension   18.441912    3.054526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.028340  see above
  kinetic energy EKIN   =        15.825554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.202786 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   403.380
 mean temperature <T/S>/<1/S>  :   403.380

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.2032: real time      0.2150
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.04 KBytes
  max/ min on nodes  :       6962.03       4332.51

    ORTHCH:  cpu time      0.2295: real time      0.2309
     LOOP+:  cpu time      9.0495: real time      9.1283


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8551: real time      2.8756
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9816: real time      3.0030

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.9240106E-03  (-0.3278011E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2484909 magnetization 

  free energy =  -0.179802922672E+04  energy without entropy=  -0.179802146665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0796: real time      1.0877
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0630: real time      0.0632
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time      1.5143: real time      1.5249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3580323E-02  (-0.3635581E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2479092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5160
  0.5160

  free energy =  -0.179803280705E+04  energy without entropy=  -0.179802524888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0684
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.1983: real time      1.2068
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6201: real time      1.6312

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.6732982E-03  (-0.6701131E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2506054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3490
  0.3490  0.3490

  free energy =  -0.179803348035E+04  energy without entropy=  -0.179802545566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.9187: real time      0.9252
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2775: real time      1.2863

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.7695582E-04  (-0.8614269E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2506054 magnetization 

  free energy =  -0.179803355730E+04  energy without entropy=  -0.179802597608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5901
    FORCOR:  cpu time      0.1251: real time      0.1255
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03355730 eV

  energy  without entropy=    -1798.02597608  energy(sigma->0) =    -1798.02976669
 
 d Force = 0.4364000E-02[-0.602E-01, 0.690E-01]  d Energy = 0.5217446E-02-0.853E-03
 d Force =-0.1075097E+01[-0.141E+01,-0.739E+00]  d Ewald  =-0.1074360E+01-0.737E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1113


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.318584    1.064095
  FORCE total and by dimension   18.430672    3.288667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.033557  see above
  kinetic energy EKIN   =        15.830077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203480 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2340: real time      0.2698
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135950.20 KBytes
  max/ min on nodes  :       6962.34       4331.38

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.8284: real time      8.9406


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8391: real time      2.8595
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9652: real time      2.9864

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1957759E-01  (-0.4677036E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2442368 magnetization 

  free energy =  -0.179801390276E+04  energy without entropy=  -0.179800423062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0645
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      1.0207: real time      1.0282
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4515

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3841371E-02  (-0.3709615E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2551964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2786
  0.2786

  free energy =  -0.179801774413E+04  energy without entropy=  -0.179800553785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2387: real time      1.2472
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6765: real time      1.6876

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5160321E-03  (-0.6864721E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2413149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2443
  0.3173  0.1714

  free energy =  -0.179801826016E+04  energy without entropy=  -0.179800903905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0680
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2806: real time      0.2823
  RMM-DIIS:  cpu time      1.0957: real time      1.1060
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5145: real time      1.5279

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.4419050E-04  (-0.9381396E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2413149 magnetization 

  free energy =  -0.179801830435E+04  energy without entropy=  -0.179800819847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6286: real time      0.6319
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.01830435 eV

  energy  without entropy=    -1798.00819847  energy(sigma->0) =    -1798.01325141
 
 d Force =-0.1622144E-01[-0.830E-01, 0.505E-01]  d Energy =-0.1525295E-01-0.968E-03
 d Force =-0.1469876E+01[-0.181E+01,-0.113E+01]  d Ewald  =-0.1469083E+01-0.793E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.696679    1.065835
  FORCE total and by dimension   18.460802    3.610881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.018304  see above
  kinetic energy EKIN   =        15.814112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204192 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1927: real time      0.1997
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135943.36 KBytes
  max/ min on nodes  :       6963.78       4331.34

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.9829: real time      9.0638


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8375: real time      2.8592
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9636: real time      2.9861

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4216101E-01  (-0.4903755E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2407636 magnetization 

  free energy =  -0.179797609915E+04  energy without entropy=  -0.179796354045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0191: real time      1.0266
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3460675E-02  (-0.3545947E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2412579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  0.5039

  free energy =  -0.179797955983E+04  energy without entropy=  -0.179796699214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.1767: real time      1.1857
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5871: real time      1.5989

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.6083191E-03  (-0.6026065E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2416616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7059  0.7059

  free energy =  -0.179798016815E+04  energy without entropy=  -0.179796756765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      0.9431: real time      0.9503
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3013: real time      1.3111

 eigenvalue-minimisations  :  1339
 total energy-change (2. order) :-0.7388108E-04  (-0.8927590E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2416616 magnetization 

  free energy =  -0.179798024203E+04  energy without entropy=  -0.179796803952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6344: real time      0.6381
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.98024203 eV

  energy  without entropy=    -1797.96803952  energy(sigma->0) =    -1797.97414078
 
 d Force =-0.3896930E-01[-0.108E+00, 0.299E-01]  d Energy =-0.3806232E-01-0.907E-03
 d Force =-0.1867323E+01[-0.220E+01,-0.153E+01]  d Ewald  =-0.1866511E+01-0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.014741    1.071525
  FORCE total and by dimension   18.559351    3.890443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.980242  see above
  kinetic energy EKIN   =        15.775543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204699 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1919: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.74 KBytes
  max/ min on nodes  :       6963.98       4330.35

    ORTHCH:  cpu time      0.2211: real time      0.2226
     LOOP+:  cpu time      8.6757: real time      8.7499


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.1665: real time      3.1907
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2977: real time      3.3228

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6515114E-01  (-0.3845730E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2358360 magnetization 

  free energy =  -0.179791501701E+04  energy without entropy=  -0.179790045640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2440: real time      0.2457
  RMM-DIIS:  cpu time      1.0653: real time      1.0732
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4966: real time      1.5075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3340192E-02  (-0.3340131E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2444544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3746
  0.3746

  free energy =  -0.179791835720E+04  energy without entropy=  -0.179790148717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2361: real time      0.2375
  RMM-DIIS:  cpu time      1.2204: real time      1.2292
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6403: real time      1.6517

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.6833934E-03  (-0.6351949E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2261967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3230
  0.5052  0.1407

  free energy =  -0.179791904060E+04  energy without entropy=  -0.179790645501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      0.9724: real time      0.9793
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3889: real time      1.3985

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.1430798E-03  (-0.9171594E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2357661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.7643  0.7643  0.1407

  free energy =  -0.179791889752E+04  energy without entropy=  -0.179790399428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.7427: real time      0.7491
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1088: real time      1.1176

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.3880108E-05  (-0.2518085E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2357661 magnetization 

  free energy =  -0.179791890140E+04  energy without entropy=  -0.179790386690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0658: real time      0.0663
    FORLOC:  cpu time      0.0464: real time      0.0469
    FORNL :  cpu time      0.6954: real time      0.7006
    FORCOR:  cpu time      0.1183: real time      0.1191
    FORHAR:  cpu time      0.0597: real time      0.0636
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.91890140 eV

  energy  without entropy=    -1797.90386690  energy(sigma->0) =    -1797.91138415
 
 d Force =-0.6222414E-01[-0.133E+00, 0.824E-02]  d Energy =-0.6134063E-01-0.884E-03
 d Force =-0.2254520E+01[-0.258E+01,-0.192E+01]  d Ewald  =-0.2253720E+01-0.800E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.253730    1.081473
  FORCE total and by dimension   18.731658    4.529916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.918901  see above
  kinetic energy EKIN   =        15.713877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.205024 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.2083: real time      0.2559
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135948.23 KBytes
  max/ min on nodes  :       6962.58       4329.62

    ORTHCH:  cpu time      0.2619: real time      0.2640
     LOOP+:  cpu time     10.5064: real time     10.6387


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0646
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.1923: real time      3.2178
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.3314: real time      3.3584

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8668166E-01  (-0.4151732E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2304835 magnetization 

  free energy =  -0.179783221585E+04  energy without entropy=  -0.179781516618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0630
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2469: real time      0.2485
  RMM-DIIS:  cpu time      1.0591: real time      1.0666
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4963: real time      1.5073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3209449E-02  (-0.3289334E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2330182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.179783542530E+04  energy without entropy=  -0.179781780839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0636
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.3703: real time      0.3772
  RMM-DIIS:  cpu time      1.4431: real time      1.4647
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0013: real time      2.0309

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.7932956E-03  (-0.6298252E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2206068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4292
  0.7197  0.1387

  free energy =  -0.179783621860E+04  energy without entropy=  -0.179782154775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      0.9567: real time      0.9665
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3730: real time      1.3854

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) : 0.1162870E-03  (-0.8699683E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2303827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.8376  0.8376  0.1323

  free energy =  -0.179783610231E+04  energy without entropy=  -0.179781895124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2677: real time      0.2699
  RMM-DIIS:  cpu time      0.7738: real time      0.7788
    ORTHCH:  cpu time      0.0758: real time      0.0762
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.2172: real time      1.2254

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.1400422E-04  (-0.2143361E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2303827 magnetization 

  free energy =  -0.179783611631E+04  energy without entropy=  -0.179781897213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0967: real time      0.0971
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      0.6569: real time      0.6639
    FORCOR:  cpu time      0.1206: real time      0.1210
    FORHAR:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.83611631 eV

  energy  without entropy=    -1797.81897213  energy(sigma->0) =    -1797.82754422
 
 d Force =-0.8361471E-01[-0.155E+00,-0.122E-01]  d Energy =-0.8278508E-01-0.830E-03
 d Force =-0.2615632E+01[-0.294E+01,-0.229E+01]  d Ewald  =-0.2614895E+01-0.737E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.732082    1.096798
  FORCE total and by dimension   18.997107    5.335086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.836116  see above
  kinetic energy EKIN   =        15.631011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.205105 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.2090: real time      0.2470
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135940.92 KBytes
  max/ min on nodes  :       6962.34       4330.54

    ORTHCH:  cpu time      0.2332: real time      0.2346
     LOOP+:  cpu time     10.9465: real time     11.0869


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9012: real time      2.9220
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0288: real time      3.0504

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1025254E+00  (-0.2843952E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2228742 magnetization 

  free energy =  -0.179773357689E+04  energy without entropy=  -0.179771489912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0224: real time      1.0297
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2967031E-02  (-0.2823324E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2368883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3112
  0.3112

  free energy =  -0.179773654392E+04  energy without entropy=  -0.179771424265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2341: real time      0.2358
  RMM-DIIS:  cpu time      1.2137: real time      1.2229
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6424

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5273054E-03  (-0.5460681E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2102913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4031
  0.6883  0.1178

  free energy =  -0.179773707123E+04  energy without entropy=  -0.179772121275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.1000
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0243: real time      1.0315
    ORTHCH:  cpu time      0.0710: real time      0.0713
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4981: real time      1.5078

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) : 0.2626914E-03  (-0.7368598E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2225413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.8806  0.8806  0.1192

  free energy =  -0.179773680854E+04  energy without entropy=  -0.179771783778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0645
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3026: real time      0.3041
  RMM-DIIS:  cpu time      0.7991: real time      0.8044
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2440

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.1556792E-04  (-0.2295681E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2225413 magnetization 

  free energy =  -0.179773682411E+04  energy without entropy=  -0.179771755521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5838
    FORCOR:  cpu time      0.1149: real time      0.1153
    FORHAR:  cpu time      0.0743: real time      0.0745
    MIXING:  cpu time      0.0023: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.73682411 eV

  energy  without entropy=    -1797.71755521  energy(sigma->0) =    -1797.72718966
 
 d Force =-0.9996422E-01[-0.171E+00,-0.286E-01]  d Energy =-0.9929221E-01-0.672E-03
 d Force =-0.2935593E+01[-0.325E+01,-0.262E+01]  d Ewald  =-0.2934938E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0873


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.426969    1.117243
  FORCE total and by dimension   19.351212    6.138574
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.736824  see above
  kinetic energy EKIN   =        15.531974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204850 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.1975: real time      0.2505
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.42 KBytes
  max/ min on nodes  :       6963.25       4329.90

    ORTHCH:  cpu time      0.2241: real time      0.2257
     LOOP+:  cpu time     10.2183: real time     10.3525


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9418: real time      3.9666
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0652: real time      4.0909

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1099952E+00  (-0.3232327E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2171283 magnetization 

  free energy =  -0.179762681335E+04  energy without entropy=  -0.179760577257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0595: real time      1.0681
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4697: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2582564E-02  (-0.2613388E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2120166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4793
  0.4793

  free energy =  -0.179762939592E+04  energy without entropy=  -0.179760960997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2316: real time      0.2334
  RMM-DIIS:  cpu time      1.1943: real time      1.2038
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6197

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5988817E-03  (-0.4482485E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2274356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3215
  0.5335  0.1095

  free energy =  -0.179762999480E+04  energy without entropy=  -0.179760635962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.9009: real time      0.9082
    ORTHCH:  cpu time      0.0609: real time      0.0618
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0686: real time      0.0690
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3357: real time      1.3463

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1612071E-03  (-0.6573717E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2152939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4920
  0.6850  0.6850  0.1061

  free energy =  -0.179762983359E+04  energy without entropy=  -0.179760911162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0654
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2724: real time      0.2741
  RMM-DIIS:  cpu time      0.7681: real time      0.7737
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.1812: real time      1.1896

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1108050E-04  (-0.1490333E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2152939 magnetization 

  free energy =  -0.179762984467E+04  energy without entropy=  -0.179760904250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0629: real time      0.0633
    FORLOC:  cpu time      0.0458: real time      0.0460
    FORNL :  cpu time      0.6690: real time      0.6726
    FORCOR:  cpu time      0.1128: real time      0.1133
    FORHAR:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.62984467 eV

  energy  without entropy=    -1797.60904250  energy(sigma->0) =    -1797.61944359
 
 d Force =-0.1077973E+00[-0.178E+00,-0.375E-01]  d Energy =-0.1069794E+00-0.818E-03
 d Force =-0.3199674E+01[-0.351E+01,-0.289E+01]  d Ewald  =-0.3199125E+01-0.549E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0805


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.096813    1.142097
  FORCE total and by dimension   19.781703    6.886921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.629845  see above
  kinetic energy EKIN   =        15.425254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204590 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.1946: real time      0.2297
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135935.48 KBytes
  max/ min on nodes  :       6962.57       4329.26

    ORTHCH:  cpu time      0.2426: real time      0.2440
     LOOP+:  cpu time     11.1569: real time     11.2713


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9734: real time      2.9954
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1042: real time      3.1272

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1062104E+00  (-0.3066318E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2077883 magnetization 

  free energy =  -0.179752362324E+04  energy without entropy=  -0.179750144038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0662
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0784: real time      1.0860
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4947: real time      1.5109

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2501915E-02  (-0.2430578E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2175730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2335
  0.2335

  free energy =  -0.179752612515E+04  energy without entropy=  -0.179750131862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0905
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.2994: real time      1.3160
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7457: real time      1.7649

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3899558E-03  (-0.4678454E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2009384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2503
  0.3940  0.1067

  free energy =  -0.179752651511E+04  energy without entropy=  -0.179750574903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.9151: real time      0.9217
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2736: real time      1.2826

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) : 0.2331489E-04  (-0.5823625E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2009384 magnetization 

  free energy =  -0.179752649179E+04  energy without entropy=  -0.179750392554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5850: real time      0.5885
    FORCOR:  cpu time      0.1037: real time      0.1040
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.52649179 eV

  energy  without entropy=    -1797.50392554  energy(sigma->0) =    -1797.51520866
 
 d Force =-0.1040665E+00[-0.173E+00,-0.356E-01]  d Energy =-0.1033529E+00-0.714E-03
 d Force =-0.3396968E+01[-0.370E+01,-0.310E+01]  d Ewald  =-0.3396539E+01-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.675408    1.168607
  FORCE total and by dimension   20.240861    7.518752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.526492  see above
  kinetic energy EKIN   =        15.322317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204175 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.1919: real time      0.1990
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135936.27 KBytes
  max/ min on nodes  :       6964.80       4327.58

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.9661: real time      9.0534


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8579: real time      2.8804
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9862: real time      3.0096

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.8886173E-01  (-0.3552413E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2031306 magnetization 

  free energy =  -0.179743765338E+04  energy without entropy=  -0.179741298476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.1396: real time      1.1513
    ORTHCH:  cpu time      0.0790: real time      0.0796
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5833: real time      1.5993

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3303716E-02  (-0.2531962E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1769160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1442
  0.1442

  free energy =  -0.179744095710E+04  energy without entropy=  -0.179742347055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.2035: real time      1.2122
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6329

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) : 0.4336851E-03  (-0.5046502E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2024216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2415
  0.3661  0.1169

  free energy =  -0.179744052341E+04  energy without entropy=  -0.179741599646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.9238: real time      0.9308
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2910

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8920011E-04  (-0.6789904E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2024216 magnetization 

  free energy =  -0.179744061261E+04  energy without entropy=  -0.179741697830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1039: real time      0.1060
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.44061261 eV

  energy  without entropy=    -1797.41697830  energy(sigma->0) =    -1797.42879546
 
 d Force =-0.8658375E-01[-0.152E+00,-0.210E-01]  d Energy =-0.8587918E-01-0.705E-03
 d Force =-0.3520337E+01[-0.381E+01,-0.323E+01]  d Ewald  =-0.3520018E+01-0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.094959    1.194507
  FORCE total and by dimension   20.689472    7.970660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.440613  see above
  kinetic energy EKIN   =        15.236817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203795 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.1850: real time      0.2498
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135940.98 KBytes
  max/ min on nodes  :       6965.53       4329.27

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.8092: real time      8.9465


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0697
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.8950: real time      2.9166
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0311: real time      3.0537

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5698149E-01  (-0.2002005E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1910302 magnetization 

  free energy =  -0.179738354192E+04  energy without entropy=  -0.179735880418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0198: real time      1.0273
    ORTHCH:  cpu time      0.0569: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090120E-02  (-0.2158253E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1909232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.179738563204E+04  energy without entropy=  -0.179736057289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2029: real time      1.2122
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0777: real time      0.0787
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6403: real time      1.6528

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4186256E-03  (-0.4196919E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1866525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3549
  0.5464  0.1634

  free energy =  -0.179738605066E+04  energy without entropy=  -0.179736198548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2598: real time      0.2614
  RMM-DIIS:  cpu time      0.8825: real time      0.8893
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2707: real time      1.2799

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3180822E-04  (-0.5161750E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1866525 magnetization 

  free energy =  -0.179738608247E+04  energy without entropy=  -0.179736094214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5799: real time      0.5834
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38608247 eV

  energy  without entropy=    -1797.36094214  energy(sigma->0) =    -1797.37351231
 
 d Force =-0.5502723E-01[-0.118E+00, 0.804E-02]  d Energy =-0.5453014E-01-0.497E-03
 d Force =-0.3571106E+01[-0.386E+01,-0.329E+01]  d Ewald  =-0.3570893E+01-0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.298392    1.216204
  FORCE total and by dimension   21.065274    8.189205
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.386082  see above
  kinetic energy EKIN   =        15.182683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203400 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   402.245
 mean temperature <T/S>/<1/S>  :   402.245

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1953: real time      0.2077
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.18 KBytes
  max/ min on nodes  :       6964.02       4327.87

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.7197: real time      8.7976


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9290: real time      2.9519
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0537: real time      3.0776

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1406499E-01  (-0.2577911E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1783229 magnetization 

  free energy =  -0.179737198567E+04  energy without entropy=  -0.179734642766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0214: real time      1.0291
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2469331E-02  (-0.2441079E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1900365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2957
  0.2957

  free energy =  -0.179737445500E+04  energy without entropy=  -0.179734627415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1916: real time      1.2003
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6025: real time      1.6147

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4751934E-03  (-0.4485930E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1692567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3074
  0.5115  0.1033

  free energy =  -0.179737493020E+04  energy without entropy=  -0.179735232711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8795: real time      0.8860
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2894: real time      1.2987

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) : 0.1493523E-03  (-0.7151473E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1802790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5322
  0.7457  0.7457  0.1052

  free energy =  -0.179737478084E+04  energy without entropy=  -0.179734909214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.7158: real time      0.7240
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.0724: real time      1.0829

 eigenvalue-minimisations  :   945
 total energy-change (2. order) :-0.7572962E-06  (-0.1917336E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1802790 magnetization 

  free energy =  -0.179737478160E+04  energy without entropy=  -0.179734900109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0549: real time      0.0550
    FORNL :  cpu time      0.6136: real time      0.6171
    FORCOR:  cpu time      0.1313: real time      0.1320
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37478160 eV

  energy  without entropy=    -1797.34900109  energy(sigma->0) =    -1797.36189135
 
 d Force =-0.1180914E-01[-0.729E-01, 0.493E-01]  d Energy =-0.1130087E-01-0.508E-03
 d Force =-0.3556543E+01[-0.384E+01,-0.327E+01]  d Ewald  =-0.3556408E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1009


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.252441    1.231250
  FORCE total and by dimension   21.325875    8.143306
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.374782  see above
  kinetic energy EKIN   =        15.171464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203318 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1902: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.96 KBytes
  max/ min on nodes  :       6963.12       4327.72

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      9.8935: real time      9.9808


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0726
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time      2.8834: real time      2.9057
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0384: real time      3.0616

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3684475E-01  (-0.2859049E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1723802 magnetization 

  free energy =  -0.179741162560E+04  energy without entropy=  -0.179738475166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0858
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.0196: real time      1.0280
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4539: real time      1.4650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3035339E-02  (-0.2500503E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1477265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1978
  0.1978

  free energy =  -0.179741466094E+04  energy without entropy=  -0.179739477967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2543: real time      0.2564
  RMM-DIIS:  cpu time      1.3378: real time      1.3478
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7912: real time      1.8047

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) : 0.2009774E-03  (-0.4802151E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1795803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3726
  0.6346  0.1105

  free energy =  -0.179741445996E+04  energy without entropy=  -0.179738563833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2582: real time      0.2599
  RMM-DIIS:  cpu time      0.9409: real time      0.9477
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3357: real time      1.3452

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) : 0.6694152E-04  (-0.6984218E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1795803 magnetization 

  free energy =  -0.179741439302E+04  energy without entropy=  -0.179738852634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6241: real time      0.6275
    FORCOR:  cpu time      0.1067: real time      0.1071
    FORHAR:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.41439302 eV

  energy  without entropy=    -1797.38852634  energy(sigma->0) =    -1797.40145968
 
 d Force = 0.3930272E-01[-0.206E-01, 0.992E-01]  d Energy = 0.3961142E-01-0.309E-03
 d Force =-0.3491052E+01[-0.377E+01,-0.321E+01]  d Ewald  =-0.3490992E+01-0.599E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1090


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.947819    1.237378
  FORCE total and by dimension   21.432021    7.823654
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.414393  see above
  kinetic energy EKIN   =        15.210961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203432 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1978: real time      0.2064
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135924.05 KBytes
  max/ min on nodes  :       6963.85       4326.46

    ORTHCH:  cpu time      0.2347: real time      0.2360
     LOOP+:  cpu time      9.0741: real time      9.1505


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8512: real time      2.8719
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9763: real time      2.9980

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8947220E-01  (-0.3727831E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1576701 magnetization 

  free energy =  -0.179750393216E+04  energy without entropy=  -0.179747741736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0873
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      1.0211: real time      1.0284
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4668

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2717432E-02  (-0.2766285E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1528919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4967
  0.4967

  free energy =  -0.179750664959E+04  energy without entropy=  -0.179748188824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.7277: real time      1.7388
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1358: real time      2.1494

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.7439381E-03  (-0.4858923E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1755424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3473
  0.5926  0.1019

  free energy =  -0.179750739353E+04  energy without entropy=  -0.179747680219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9280: real time      0.9361
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0682: real time      0.0687
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3598: real time      1.3707

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3061916E-03  (-0.7982371E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1584587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5062
  0.7094  0.7094  0.0997

  free energy =  -0.179750708733E+04  energy without entropy=  -0.179748090832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0649
    SETDIJ:  cpu time      0.0149: real time      0.0149
    EDDIAG:  cpu time      0.3067: real time      0.3092
  RMM-DIIS:  cpu time      0.8039: real time      0.8109
    ORTHCH:  cpu time      0.0628: real time      0.0636
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.2559: real time      1.2671

 eigenvalue-minimisations  :   948
 total energy-change (2. order) :-0.1956757E-04  (-0.1923652E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1584587 magnetization 

  free energy =  -0.179750710690E+04  energy without entropy=  -0.179748080243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0678: real time      0.0682
    FORLOC:  cpu time      0.0484: real time      0.0486
    FORNL :  cpu time      0.7092: real time      0.7146
    FORCOR:  cpu time      0.1211: real time      0.1216
    FORHAR:  cpu time      0.0614: real time      0.0619
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.50710690 eV

  energy  without entropy=    -1797.48080243  energy(sigma->0) =    -1797.49395467
 
 d Force = 0.9253847E-01[ 0.320E-01, 0.153E+00]  d Energy = 0.9271388E-01-0.175E-03
 d Force =-0.3394038E+01[-0.368E+01,-0.310E+01]  d Ewald  =-0.3394040E+01 0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.407750    1.233468
  FORCE total and by dimension   21.364292    7.250444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.507107  see above
  kinetic energy EKIN   =        15.303257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.203850 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2078: real time      0.2520
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135928.96 KBytes
  max/ min on nodes  :       6965.40       4325.65

    ORTHCH:  cpu time      0.2661: real time      0.2678
     LOOP+:  cpu time     10.7866: real time     10.9384


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1182: real time      3.1412
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2597: real time      3.2837

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1384111E+00  (-0.3194309E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1471027 magnetization 

  free energy =  -0.179764549840E+04  energy without entropy=  -0.179761905241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2430: real time      0.2450
  RMM-DIIS:  cpu time      1.1588: real time      1.1693
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0675: real time      0.0683
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6071: real time      1.6213

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2872902E-02  (-0.2866551E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1362466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3230
  0.3230

  free energy =  -0.179764837130E+04  energy without entropy=  -0.179762523567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2708: real time      0.2730
  RMM-DIIS:  cpu time      1.3674: real time      1.3801
    ORTHCH:  cpu time      0.0635: real time      0.0638
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0682: real time      0.0687
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8529: real time      1.8693

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.5677197E-03  (-0.5117612E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1611469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3013
  0.4967  0.1059

  free energy =  -0.179764893902E+04  energy without entropy=  -0.179761901003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0701
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.3203: real time      0.3224
  RMM-DIIS:  cpu time      1.0349: real time      1.0444
    ORTHCH:  cpu time      0.1018: real time      0.1027
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      0.0668: real time      0.0672
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6215: real time      1.6396

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) : 0.2471408E-03  (-0.7570148E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1464606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5015
  0.6996  0.6996  0.1052

  free energy =  -0.179764869188E+04  energy without entropy=  -0.179762273369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0887
    SETDIJ:  cpu time      0.0149: real time      0.0149
    EDDIAG:  cpu time      0.2730: real time      0.2754
  RMM-DIIS:  cpu time      0.8583: real time      0.8661
    ORTHCH:  cpu time      0.0636: real time      0.0644
       DOS:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.3001: real time      1.3124

 eigenvalue-minimisations  :   955
 total energy-change (2. order) : 0.1099046E-04  (-0.2320465E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1464606 magnetization 

  free energy =  -0.179764868089E+04  energy without entropy=  -0.179762254809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0681: real time      0.0685
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.7061: real time      0.7117
    FORCOR:  cpu time      0.1202: real time      0.1207
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64868089 eV

  energy  without entropy=    -1797.62254809  energy(sigma->0) =    -1797.63561449
 
 d Force = 0.1413191E+00[ 0.789E-01, 0.204E+00]  d Energy = 0.1415740E+00-0.255E-03
 d Force =-0.3284055E+01[-0.358E+01,-0.298E+01]  d Ewald  =-0.3284123E+01 0.678E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.685112    1.220448
  FORCE total and by dimension   21.138786    6.470700
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.648681  see above
  kinetic energy EKIN   =        15.443942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.204739 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2153: real time      0.2250
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135922.23 KBytes
  max/ min on nodes  :       6964.48       4325.84

    ORTHCH:  cpu time      0.2599: real time      0.2615
     LOOP+:  cpu time     11.2384: real time     11.3469


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0622
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      2.9578: real time      2.9817
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0927: real time      3.1177

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1769392E+00  (-0.3771153E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1341139 magnetization 

  free energy =  -0.179782563108E+04  energy without entropy=  -0.179779978297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2376: real time      0.2391
  RMM-DIIS:  cpu time      1.0468: real time      1.0543
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4826

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3222881E-02  (-0.3140061E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1227315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2888
  0.2888

  free energy =  -0.179782885396E+04  energy without entropy=  -0.179780695642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0623
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.1751: real time      1.1839
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5910: real time      1.6034

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.4277126E-03  (-0.5003571E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1464721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2793
  0.4434  0.1152

  free energy =  -0.179782928167E+04  energy without entropy=  -0.179780071280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.9271: real time      0.9350
    ORTHCH:  cpu time      0.0851: real time      0.0856
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3738: real time      1.3847

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) : 0.1233287E-03  (-0.8162480E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1341132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.7853  0.7853  0.1129

  free energy =  -0.179782915835E+04  energy without entropy=  -0.179780400942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      0.6857: real time      0.6910
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0437: real time      1.0513

 eigenvalue-minimisations  :   955
 total energy-change (2. order) : 0.1318843E-04  (-0.2305612E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1341132 magnetization 

  free energy =  -0.179782914516E+04  energy without entropy=  -0.179780363419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5799: real time      0.5833
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.82914516 eV

  energy  without entropy=    -1797.80363419  energy(sigma->0) =    -1797.81638967
 
 d Force = 0.1801606E+00[ 0.115E+00, 0.246E+00]  d Energy = 0.1804643E+00-0.304E-03
 d Force =-0.3178995E+01[-0.349E+01,-0.287E+01]  d Ewald  =-0.3179125E+01 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.303553    1.199537
  FORCE total and by dimension   20.776594    6.203634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.829145  see above
  kinetic energy EKIN   =        15.623152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.205993 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1917: real time      0.1998
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135914.21 KBytes
  max/ min on nodes  :       6963.26       4324.06

    ORTHCH:  cpu time      0.2622: real time      0.2638
     LOOP+:  cpu time      9.9529: real time     10.0393


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      4.3678: real time      4.3931
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4942: real time      4.5205

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2009398E+00  (-0.3274416E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1207836 magnetization 

  free energy =  -0.179803009817E+04  energy without entropy=  -0.179800541112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0628: real time      1.0723
    ORTHCH:  cpu time      0.1039: real time      0.1046
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0656: real time      0.0661
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5383: real time      1.5510

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3269379E-02  (-0.3368293E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1145557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4567
  0.4567

  free energy =  -0.179803336755E+04  energy without entropy=  -0.179801107647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2694: real time      0.2714
  RMM-DIIS:  cpu time      1.3013: real time      1.3115
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7722: real time      1.7857

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.7963487E-03  (-0.5755167E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1391641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3157
  0.5134  0.1181

  free energy =  -0.179803416390E+04  energy without entropy=  -0.179800500294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2513: real time      0.2539
  RMM-DIIS:  cpu time      0.9750: real time      0.9825
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4186: real time      1.4301

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) : 0.3279479E-03  (-0.8979183E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1214821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5391
  0.7528  0.7528  0.1116

  free energy =  -0.179803383595E+04  energy without entropy=  -0.179800974531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2391: real time      0.2407
  RMM-DIIS:  cpu time      0.7306: real time      0.7365
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1003: real time      1.1087

 eigenvalue-minimisations  :   978
 total energy-change (2. order) : 0.5067996E-05  (-0.2828997E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1214821 magnetization 

  free energy =  -0.179803383088E+04  energy without entropy=  -0.179800950853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0550
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5937: real time      0.5974
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03383088 eV

  energy  without entropy=    -1798.00950853  energy(sigma->0) =    -1798.02166970
 
 d Force = 0.2044785E+00[ 0.135E+00, 0.274E+00]  d Energy = 0.2046857E+00-0.207E-03
 d Force =-0.3092232E+01[-0.342E+01,-0.276E+01]  d Ewald  =-0.3092426E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.931540    1.173291
  FORCE total and by dimension   20.321990    5.832445
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.033831  see above
  kinetic energy EKIN   =        15.826488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.207343 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1858: real time      0.2256
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135910.08 KBytes
  max/ min on nodes  :       6962.63       4325.73

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time     11.6818: real time     11.8056


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7269: real time      2.7472
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8503: real time      2.8717

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2075788E+00  (-0.3639220E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1068582 magnetization 

  free energy =  -0.179824141472E+04  energy without entropy=  -0.179821854433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0630
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      1.0193: real time      1.0276
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4491

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3737193E-02  (-0.3802160E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1125824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574

  free energy =  -0.179824515192E+04  energy without entropy=  -0.179822108181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2517: real time      1.2613
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6653: real time      1.6776

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.7362086E-03  (-0.6372156E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0999502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3330
  0.5153  0.1506

  free energy =  -0.179824588813E+04  energy without entropy=  -0.179822616735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0271: real time      1.0345
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3886: real time      1.3984

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) : 0.9426726E-04  (-0.9883404E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0999502 magnetization 

  free energy =  -0.179824579386E+04  energy without entropy=  -0.179822254513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5859
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.24579386 eV

  energy  without entropy=    -1798.22254513  energy(sigma->0) =    -1798.23416949
 
 d Force = 0.2117482E+00[ 0.138E+00, 0.285E+00]  d Energy = 0.2119630E+00-0.215E-03
 d Force =-0.3030751E+01[-0.337E+01,-0.269E+01]  d Ewald  =-0.3030996E+01 0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.322446    1.144418
  FORCE total and by dimension   19.821902    5.221437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.245794  see above
  kinetic energy EKIN   =        16.037033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.208761 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1890: real time      0.1985
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135916.44 KBytes
  max/ min on nodes  :       6963.41       4326.91

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6843: real time      8.7600


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7052: real time      2.7259
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8305: real time      2.8521

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1974083E+00  (-0.3709221E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0977182 magnetization 

  free energy =  -0.179844329638E+04  energy without entropy=  -0.179842144159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0904
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0242: real time      1.0318
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4678: real time      1.4781

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3944727E-02  (-0.3837846E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0870518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3628
  0.3628

  free energy =  -0.179844724111E+04  energy without entropy=  -0.179842937759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.1749: real time      1.1838
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5890: real time      1.6006

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.5605467E-03  (-0.6030377E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1098502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2702
  0.4079  0.1325

  free energy =  -0.179844780165E+04  energy without entropy=  -0.179842284087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2361: real time      0.2376
  RMM-DIIS:  cpu time      0.9801: real time      0.9876
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3974: real time      1.4077

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) : 0.1467557E-03  (-0.9332363E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0973314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4443
  0.5996  0.5996  0.1335

  free energy =  -0.179844765490E+04  energy without entropy=  -0.179842663319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.6793: real time      0.6898
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.0405: real time      1.0533

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3571113E-06  (-0.1852791E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0973314 magnetization 

  free energy =  -0.179844765525E+04  energy without entropy=  -0.179842637214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5921: real time      0.5957
    FORCOR:  cpu time      0.1101: real time      0.1106
    FORHAR:  cpu time      0.0640: real time      0.0641
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.44765525 eV

  energy  without entropy=    -1798.42637214  energy(sigma->0) =    -1798.43701370
 
 d Force = 0.2017004E+00[ 0.125E+00, 0.279E+00]  d Energy = 0.2018614E+00-0.161E-03
 d Force =-0.2994573E+01[-0.335E+01,-0.264E+01]  d Ewald  =-0.2994859E+01 0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.563279    1.115917
  FORCE total and by dimension   19.328242    4.489446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.447655  see above
  kinetic energy EKIN   =        16.237592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210063 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1943: real time      0.2332
    FEWALD:  cpu time      0.0104: real time      0.0104

 real space projection operators:
  total allocation   :     135907.23 KBytes
  max/ min on nodes  :       6962.89       4328.16

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      9.7158: real time      9.8578


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.5625: real time      2.5819
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6896: real time      2.7099

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) :-0.1713367E+00  (-0.3321986E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0840542 magnetization 

  free energy =  -0.179861899157E+04  energy without entropy=  -0.179859962276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0845
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.0218: real time      1.0301
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4618: real time      1.4727

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4098784E-02  (-0.4280123E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0808853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5478
  0.5478

  free energy =  -0.179862309036E+04  energy without entropy=  -0.179860567118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2308: real time      0.2327
  RMM-DIIS:  cpu time      1.2536: real time      1.2638
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6800: real time      1.6933

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.7935737E-03  (-0.6688812E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0996946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3321
  0.5112  0.1531

  free energy =  -0.179862388393E+04  energy without entropy=  -0.179860062360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0824
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2500: real time      0.2515
  RMM-DIIS:  cpu time      1.0293: real time      1.0370
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4919: real time      1.5026

 eigenvalue-minimisations  :  1406
 total energy-change (2. order) : 0.1754138E-03  (-0.1097347E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0860465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  0.7077  0.7077  0.1408

  free energy =  -0.179862370852E+04  energy without entropy=  -0.179860489735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2458: real time      0.2474
  RMM-DIIS:  cpu time      0.7162: real time      0.7215
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0936: real time      1.1014

 eigenvalue-minimisations  :   967
 total energy-change (2. order) : 0.2323226E-04  (-0.2622819E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0860465 magnetization 

  free energy =  -0.179862368528E+04  energy without entropy=  -0.179860445616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5958: real time      0.5992
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.62368528 eV

  energy  without entropy=    -1798.60445616  energy(sigma->0) =    -1798.61407072
 
 d Force = 0.1758745E+00[ 0.959E-01, 0.256E+00]  d Energy = 0.1760300E+00-0.156E-03
 d Force =-0.2979060E+01[-0.335E+01,-0.261E+01]  d Ewald  =-0.2979371E+01 0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.285703    1.090150
  FORCE total and by dimension   18.881957    4.015105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.623685  see above
  kinetic energy EKIN   =        16.412478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211208 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2092: real time      0.2513
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135910.82 KBytes
  max/ min on nodes  :       6963.03       4328.58

    ORTHCH:  cpu time      0.2516: real time      0.2530
     LOOP+:  cpu time      9.8254: real time      9.9425


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0757
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.5353: real time      2.5545
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6755: real time      2.6956

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.1320956E+00  (-0.3502910E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0729054 magnetization 

  free energy =  -0.179875580409E+04  energy without entropy=  -0.179873903903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.0254: real time      1.0331
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4270965E-02  (-0.4348204E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0795388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5647
  0.5647

  free energy =  -0.179876007505E+04  energy without entropy=  -0.179874152704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.1978: real time      1.2119
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6492570E-03  (-0.5830623E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0670593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3508
  0.4900  0.2117

  free energy =  -0.179876072431E+04  energy without entropy=  -0.179874702091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0836
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.9980: real time      1.0075
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4451

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.9482017E-04  (-0.1050170E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0771565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5645
  0.7569  0.7569  0.1796

  free energy =  -0.179876062949E+04  energy without entropy=  -0.179874332574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0881
    SETDIJ:  cpu time      0.0292: real time      0.0293
    EDDIAG:  cpu time      0.2754: real time      0.2770
  RMM-DIIS:  cpu time      0.7124: real time      0.7178
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1622: real time      1.1701

 eigenvalue-minimisations  :   943
 total energy-change (2. order) : 0.1507912E-04  (-0.2133013E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0771565 magnetization 

  free energy =  -0.179876061441E+04  energy without entropy=  -0.179874352535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0651: real time      0.0655
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5877
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.76061441 eV

  energy  without entropy=    -1798.74352535  energy(sigma->0) =    -1798.75206988
 
 d Force = 0.1368508E+00[ 0.545E-01, 0.219E+00]  d Energy = 0.1369291E+00-0.783E-04
 d Force =-0.2974983E+01[-0.335E+01,-0.260E+01]  d Ewald  =-0.2975313E+01 0.330E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.285327    1.068900
  FORCE total and by dimension   18.513891    4.021493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.760614  see above
  kinetic energy EKIN   =        16.548554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212060 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   408.329
 mean temperature <T/S>/<1/S>  :   408.329

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1955: real time      0.2100
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135926.91 KBytes
  max/ min on nodes  :       6964.40       4329.32

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      9.6790: real time      9.7757


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6096: real time      2.6295
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7351: real time      2.7559

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.8286540E-01  (-0.4411943E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0645918 magnetization 

  free energy =  -0.179884349488E+04  energy without entropy=  -0.179882862466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0192: real time      1.0264
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4632558E-02  (-0.4701291E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0606575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.179884812744E+04  energy without entropy=  -0.179883569217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.1550: real time      1.1637
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5678: real time      1.5790

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.8052408E-03  (-0.6853678E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0788936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  0.6158  0.1887

  free energy =  -0.179884893268E+04  energy without entropy=  -0.179883028832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.9962: real time      1.0041
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4049: real time      1.4163

 eigenvalue-minimisations  :  1417
 total energy-change (2. order) : 0.1931109E-03  (-0.1248750E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0662116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5400
  0.7219  0.7219  0.1763

  free energy =  -0.179884873957E+04  energy without entropy=  -0.179883472495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.2585: real time      0.2604
  RMM-DIIS:  cpu time      0.6877: real time      0.6931
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0947: real time      1.1030

 eigenvalue-minimisations  :   953
 total energy-change (2. order) :-0.1394576E-05  (-0.2317052E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0662116 magnetization 

  free energy =  -0.179884874097E+04  energy without entropy=  -0.179883445453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5844
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.84874097 eV

  energy  without entropy=    -1798.83445453  energy(sigma->0) =    -1798.84159775
 
 d Force = 0.8814917E-01[ 0.473E-02, 0.172E+00]  d Energy = 0.8812656E-01 0.226E-04
 d Force =-0.2969625E+01[-0.335E+01,-0.259E+01]  d Ewald  =-0.2969959E+01 0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.179398    1.053347
  FORCE total and by dimension   18.244509    3.922493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.848741  see above
  kinetic energy EKIN   =        16.636170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212571 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1908: real time      0.2053
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.34 KBytes
  max/ min on nodes  :       6964.09       4330.66

    ORTHCH:  cpu time      0.2497: real time      0.2511
     LOOP+:  cpu time      9.6050: real time      9.6967


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0725
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6284: real time      2.6471
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7673: real time      2.7870

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2800941E-01  (-0.5196127E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0559458 magnetization 

  free energy =  -0.179887674898E+04  energy without entropy=  -0.179886532158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0219: real time      1.0299
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4374: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4854647E-02  (-0.4905119E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0595112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.179888160363E+04  energy without entropy=  -0.179886936177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.1877: real time      1.1966
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6122

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.6125770E-03  (-0.6507685E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0562006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  0.4572  0.3536

  free energy =  -0.179888221621E+04  energy without entropy=  -0.179887158930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2826: real time      0.2846
  RMM-DIIS:  cpu time      0.9868: real time      0.9940
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4502: real time      1.4605

 eigenvalue-minimisations  :  1402
 total energy-change (2. order) :-0.7112007E-04  (-0.1069830E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0594755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  0.5123  0.5123  0.2302

  free energy =  -0.179888228733E+04  energy without entropy=  -0.179887044376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      0.6723: real time      0.6773
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0364: real time      1.0438

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.4873145E-06  (-0.1444580E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0594755 magnetization 

  free energy =  -0.179888228781E+04  energy without entropy=  -0.179887060163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6172: real time      0.6214
    FORCOR:  cpu time      0.1187: real time      0.1196
    FORHAR:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.88228781 eV

  energy  without entropy=    -1798.87060163  energy(sigma->0) =    -1798.87644472
 
 d Force = 0.3356145E-01[-0.504E-01, 0.117E+00]  d Energy = 0.3354685E-01 0.146E-04
 d Force =-0.2951203E+01[-0.333E+01,-0.258E+01]  d Ewald  =-0.2951539E+01 0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0905


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.973268    1.043737
  FORCE total and by dimension   18.078056    3.723797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.882288  see above
  kinetic energy EKIN   =        16.669445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212843 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2085: real time      0.2398
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135930.80 KBytes
  max/ min on nodes  :       6967.88       4330.48

    ORTHCH:  cpu time      0.2648: real time      0.2669
     LOOP+:  cpu time      9.7750: real time      9.8837


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time      3.0221: real time      3.0498
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0651: real time      0.0655
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1674: real time      3.1962

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.2917030E-01  (-0.5712668E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0516788 magnetization 

  free energy =  -0.179885311703E+04  energy without entropy=  -0.179884401122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2713: real time      0.2739
  RMM-DIIS:  cpu time      1.1726: real time      1.1875
    ORTHCH:  cpu time      0.0656: real time      0.0660
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0665: real time      0.0669
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6569: real time      1.6761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5159928E-02  (-0.5254017E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0507549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4909
  0.4909

  free energy =  -0.179885827696E+04  energy without entropy=  -0.179884997605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0651
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2733: real time      0.2756
  RMM-DIIS:  cpu time      1.3713: real time      1.3831
    ORTHCH:  cpu time      0.0662: real time      0.0666
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0676: real time      0.0680
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8593: real time      1.8754

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.7060027E-03  (-0.7559203E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0536976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4168
  0.4168  0.4168

  free energy =  -0.179885898296E+04  energy without entropy=  -0.179884967563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0664
    SETDIJ:  cpu time      0.0147: real time      0.0147
    EDDIAG:  cpu time      0.3136: real time      0.3157
  RMM-DIIS:  cpu time      1.1280: real time      1.1388
    ORTHCH:  cpu time      0.0670: real time      0.0675
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0658: real time      0.0663
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6566: real time      1.6718

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) :-0.8201550E-04  (-0.1040857E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0517717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4718
  0.5693  0.5693  0.2768

  free energy =  -0.179885906498E+04  energy without entropy=  -0.179885055148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0659
    SETDIJ:  cpu time      0.0147: real time      0.0148
    EDDIAG:  cpu time      0.2725: real time      0.2747
  RMM-DIIS:  cpu time      0.7807: real time      0.7881
    ORTHCH:  cpu time      0.0662: real time      0.0667
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2011: real time      1.2123

 eigenvalue-minimisations  :   940
 total energy-change (2. order) : 0.6468057E-05  (-0.1806195E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0517717 magnetization 

  free energy =  -0.179885905851E+04  energy without entropy=  -0.179885016707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0657: real time      0.0665
    FORLOC:  cpu time      0.0469: real time      0.0471
    FORNL :  cpu time      1.3230: real time      1.3303
    FORCOR:  cpu time      0.1192: real time      0.1198
    FORHAR:  cpu time      0.0584: real time      0.0592
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.85905851 eV

  energy  without entropy=    -1798.85016707  energy(sigma->0) =    -1798.85461279
 
 d Force =-0.2334551E-01[-0.107E+00, 0.601E-01]  d Energy =-0.2322930E-01-0.116E-03
 d Force =-0.2906403E+01[-0.328E+01,-0.254E+01]  d Ewald  =-0.2906762E+01 0.359E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.675781    1.040459
  FORCE total and by dimension   18.021287    3.436563
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.859059  see above
  kinetic energy EKIN   =        16.646054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.213005 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2120: real time      0.2206
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135925.66 KBytes
  max/ min on nodes  :       6967.91       4330.31

    ORTHCH:  cpu time      0.2649: real time      0.2665
     LOOP+:  cpu time     11.7485: real time     11.8646


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0628
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time      2.6990: real time      2.7192
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8341: real time      2.8554

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.8417590E-01  (-0.4621379E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0466515 magnetization 

  free energy =  -0.179877488907E+04  energy without entropy=  -0.179876864185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2404: real time      0.2419
  RMM-DIIS:  cpu time      1.0534: real time      1.0611
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5116: real time      1.5221

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4944168E-02  (-0.5158991E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0468227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3408
  0.3408

  free energy =  -0.179877983324E+04  energy without entropy=  -0.179877405566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.2205: real time      1.2295
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6513

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.7148112E-03  (-0.7591122E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0480216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439  0.6439

  free energy =  -0.179878054805E+04  energy without entropy=  -0.179877448677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0141: real time      1.0215
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4389

 eigenvalue-minimisations  :  1439
 total energy-change (2. order) :-0.6161811E-04  (-0.1111132E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0466414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.7902  0.7902  0.2625

  free energy =  -0.179878060967E+04  energy without entropy=  -0.179877509856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.7602: real time      0.7655
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1190: real time      1.1266

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.9007163E-05  (-0.2277572E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0466414 magnetization 

  free energy =  -0.179878061868E+04  energy without entropy=  -0.179877473899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5880: real time      0.5913
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.78061868 eV

  energy  without entropy=    -1798.77473899  energy(sigma->0) =    -1798.77767883
 
 d Force =-0.7868199E-01[-0.161E+00, 0.331E-02]  d Energy =-0.7843983E-01-0.242E-03
 d Force =-0.2824323E+01[-0.319E+01,-0.246E+01]  d Ewald  =-0.2824702E+01 0.379E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.731450    1.043246
  FORCE total and by dimension   18.069558    3.073154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.780619  see above
  kinetic energy EKIN   =        16.567549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.213069 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1950: real time      0.2027
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135929.86 KBytes
  max/ min on nodes  :       6966.14       4331.02

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.8850: real time      9.9654


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6391: real time      2.6582
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7658: real time      2.7857

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1342481E+00  (-0.5162333E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0436044 magnetization 

  free energy =  -0.179864636158E+04  energy without entropy=  -0.179864294723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0827
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0190: real time      1.0265
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4556: real time      1.4658

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4787407E-02  (-0.4872348E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0453998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2986
  0.2986

  free energy =  -0.179865114899E+04  energy without entropy=  -0.179864749500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2712: real time      0.2734
  RMM-DIIS:  cpu time      1.1636: real time      1.1729
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6305

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.6581168E-03  (-0.7019680E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0458562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555  0.6555

  free energy =  -0.179865180711E+04  energy without entropy=  -0.179864823571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      0.9815: real time      0.9890
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3922: real time      1.4026

 eigenvalue-minimisations  :  1410
 total energy-change (2. order) :-0.6129126E-04  (-0.1077087E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0456075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  0.7445  0.7445  0.2149

  free energy =  -0.179865186840E+04  energy without entropy=  -0.179864830024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2267: real time      0.2284
  RMM-DIIS:  cpu time      0.6776: real time      0.6828
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0315: real time      1.0393

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.1458728E-04  (-0.1699531E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0456075 magnetization 

  free energy =  -0.179865188299E+04  energy without entropy=  -0.179864832055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6299: real time      0.6334
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65188299 eV

  energy  without entropy=    -1798.64832055  energy(sigma->0) =    -1798.65010177
 
 d Force =-0.1289305E+00[-0.209E+00,-0.492E-01]  d Energy =-0.1287357E+00-0.195E-03
 d Force =-0.2695785E+01[-0.305E+01,-0.235E+01]  d Ewald  =-0.2696193E+01 0.408E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.954955    1.051339
  FORCE total and by dimension   18.209722    3.384543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.651883  see above
  kinetic energy EKIN   =        16.438991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212892 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1837: real time      0.2209
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135934.02 KBytes
  max/ min on nodes  :       6967.44       4331.12

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.6467: real time      9.7540


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6193: real time      2.6388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7429: real time      2.7634

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1758565E+00  (-0.5095961E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0453617 magnetization 

  free energy =  -0.179847601193E+04  energy without entropy=  -0.179847413171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0168: real time      1.0243
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4291: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4330400E-02  (-0.4421573E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0444440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  0.5194

  free energy =  -0.179848034233E+04  energy without entropy=  -0.179847917853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2886: real time      0.2905
  RMM-DIIS:  cpu time      1.1942: real time      1.2035
    ORTHCH:  cpu time      0.0701: real time      0.0704
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6903

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.5176353E-03  (-0.5754248E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0448628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9067
  0.9067  0.9067

  free energy =  -0.179848085997E+04  energy without entropy=  -0.179847957983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0653
    SETDIJ:  cpu time      0.0117: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0284: real time      1.0371
    ORTHCH:  cpu time      0.0862: real time      0.0866
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4163: real time      1.4327

 eigenvalue-minimisations  :  1386
 total energy-change (2. order) :-0.6292450E-04  (-0.9655395E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0448628 magnetization 

  free energy =  -0.179848092289E+04  energy without entropy=  -0.179847946977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0554: real time      0.0556
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5779: real time      0.5816
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.48092289 eV

  energy  without entropy=    -1798.47946977  energy(sigma->0) =    -1798.48019633
 
 d Force =-0.1708777E+00[-0.248E+00,-0.942E-01]  d Energy =-0.1709601E+00 0.824E-04
 d Force =-0.2514548E+01[-0.285E+01,-0.218E+01]  d Ewald  =-0.2514992E+01 0.445E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.160536    1.063817
  FORCE total and by dimension   18.425848    4.149948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.480923  see above
  kinetic energy EKIN   =        16.268635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212287 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1926: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135930.70 KBytes
  max/ min on nodes  :       6967.51       4334.27

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.6404: real time      8.7208


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.6683: real time      2.6897
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7923: real time      2.8146

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2076943E+00  (-0.4482201E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0463813 magnetization 

  free energy =  -0.179827316567E+04  energy without entropy=  -0.179827283619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2309: real time      0.2328
  RMM-DIIS:  cpu time      1.0285: real time      1.0361
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4264877E-02  (-0.4440966E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0469155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9531
  0.9531

  free energy =  -0.179827743055E+04  energy without entropy=  -0.179827710737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2351: real time      0.2368
  RMM-DIIS:  cpu time      1.1514: real time      1.1630
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5675: real time      1.5821

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.5423333E-03  (-0.5620293E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0473163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0638
  1.0638  1.0638

  free energy =  -0.179827797288E+04  energy without entropy=  -0.179827764540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.9736: real time      0.9814
    ORTHCH:  cpu time      0.0554: real time      0.0560
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3331: real time      1.3437

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.9064775E-04  (-0.9882587E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0473163 magnetization 

  free energy =  -0.179827806353E+04  energy without entropy=  -0.179827773890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6196: real time      0.6234
    FORCOR:  cpu time      0.1026: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.27806353 eV

  energy  without entropy=    -1798.27773890  energy(sigma->0) =    -1798.27790121
 
 d Force =-0.2025611E+00[-0.276E+00,-0.129E+00]  d Energy =-0.2028594E+00 0.298E-03
 d Force =-0.2277945E+01[-0.260E+01,-0.196E+01]  d Ewald  =-0.2278412E+01 0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.869592    1.079200
  FORCE total and by dimension   18.692296    4.857233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.278064  see above
  kinetic energy EKIN   =        16.066693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211371 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.2047: real time      0.2170
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135907.47 KBytes
  max/ min on nodes  :       6966.56       4333.77

    ORTHCH:  cpu time      0.2657: real time      0.2679
     LOOP+:  cpu time      8.5781: real time      8.6708


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      2.9289: real time      2.9523
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0680: real time      3.0926

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2278678E+00  (-0.4387765E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0503211 magnetization 

  free energy =  -0.179805010510E+04  energy without entropy=  -0.179805006949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2457: real time      0.2475
  RMM-DIIS:  cpu time      1.0649: real time      1.0726
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0542: real time      0.0546
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5086

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4366859E-02  (-0.4454061E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0510125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  0.8124

  free energy =  -0.179805447196E+04  energy without entropy=  -0.179805443239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2377: real time      0.2392
  RMM-DIIS:  cpu time      1.1912: real time      1.1998
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6127: real time      1.6241

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.6350554E-03  (-0.6556535E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0513069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595  0.6595

  free energy =  -0.179805510702E+04  energy without entropy=  -0.179805506509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9851: real time      0.9924
    ORTHCH:  cpu time      0.0851: real time      0.0854
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3749: real time      1.3847

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) :-0.8974712E-04  (-0.9984670E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0513069 magnetization 

  free energy =  -0.179805519677E+04  energy without entropy=  -0.179805515428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6066: real time      0.6135
    FORCOR:  cpu time      0.1038: real time      0.1043
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.05519677 eV

  energy  without entropy=    -1798.05515428  energy(sigma->0) =    -1798.05517552
 
 d Force =-0.2225723E+00[-0.293E+00,-0.153E+00]  d Energy =-0.2228668E+00 0.295E-03
 d Force =-0.1987183E+01[-0.230E+01,-0.168E+01]  d Ewald  =-0.1987654E+01 0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.473870    1.095313
  FORCE total and by dimension   18.971382    5.460314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.055197  see above
  kinetic energy EKIN   =        15.844752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210445 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1861: real time      0.2240
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135918.66 KBytes
  max/ min on nodes  :       6965.40       4336.73

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.9169: real time      9.0281


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6889: real time      2.7078
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8139: real time      2.8337

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.2346545E+00  (-0.4347790E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0558503 magnetization 

  free energy =  -0.179782045253E+04  energy without entropy=  -0.179782044952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0222: real time      1.0298
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3844634E-02  (-0.3884838E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0561135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3744
  0.3744

  free energy =  -0.179782429717E+04  energy without entropy=  -0.179782429326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.1742: real time      1.1832
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5832: real time      1.5951

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.5531928E-03  (-0.5658326E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0560382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870  0.5870

  free energy =  -0.179782485036E+04  energy without entropy=  -0.179782484624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.9470: real time      0.9540
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3061: real time      1.3153

 eigenvalue-minimisations  :  1339
 total energy-change (2. order) :-0.7058922E-04  (-0.8693529E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0560382 magnetization 

  free energy =  -0.179782492095E+04  energy without entropy=  -0.179782491683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0389: real time      0.0391
    FORNL :  cpu time      0.5825: real time      0.5860
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.82492095 eV

  energy  without entropy=    -1797.82491683  energy(sigma->0) =    -1797.82491889
 
 d Force =-0.2302204E+00[-0.297E+00,-0.164E+00]  d Energy =-0.2302758E+00 0.555E-04
 d Force =-0.1649676E+01[-0.195E+01,-0.135E+01]  d Ewald  =-0.1650113E+01 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.922778    1.109666
  FORCE total and by dimension   19.219976    5.908695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.824921  see above
  kinetic energy EKIN   =        15.615074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209847 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1910: real time      0.1983
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.55 KBytes
  max/ min on nodes  :       6969.83       4338.42

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.4843: real time      8.5543


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9869: real time      3.0151
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1112: real time      3.1403

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2302764E+00  (-0.3150534E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0613797 magnetization 

  free energy =  -0.179759457399E+04  energy without entropy=  -0.179759457366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0186: real time      1.0256
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3015434E-02  (-0.3144471E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0616443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  0.4329

  free energy =  -0.179759758943E+04  energy without entropy=  -0.179759758902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2322
  RMM-DIIS:  cpu time      1.1766: real time      1.1853
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5873: real time      1.5996

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4469041E-03  (-0.4708288E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0617730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0015
  1.0015  1.0015

  free energy =  -0.179759803633E+04  energy without entropy=  -0.179759803590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.9524: real time      0.9600
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3105: real time      1.3203

 eigenvalue-minimisations  :  1363
 total energy-change (2. order) :-0.4864416E-04  (-0.8050717E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0617730 magnetization 

  free energy =  -0.179759808498E+04  energy without entropy=  -0.179759808454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5844
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59808498 eV

  energy  without entropy=    -1797.59808454  energy(sigma->0) =    -1797.59808476
 
 d Force =-0.2266399E+00[-0.290E+00,-0.164E+00]  d Energy =-0.2268360E+00 0.196E-03
 d Force =-0.1278465E+01[-0.157E+01,-0.989E+00]  d Ewald  =-0.1278851E+01 0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.163956    1.119866
  FORCE total and by dimension   19.396653    6.150241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.598085  see above
  kinetic energy EKIN   =        15.388784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209301 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   419.525
 mean temperature <T/S>/<1/S>  :   419.525

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1977: real time      0.2111
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135917.94 KBytes
  max/ min on nodes  :       6970.80       4338.05

    ORTHCH:  cpu time      0.2218: real time      0.2232
     LOOP+:  cpu time      8.7881: real time      8.8751


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8979: real time      2.9186
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0208: real time      3.0424

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2184849E+00  (-0.3320475E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0680534 magnetization 

  free energy =  -0.179737955141E+04  energy without entropy=  -0.179737955135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0180: real time      1.0259
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4572: real time      1.4677

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2896096E-02  (-0.3246261E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0675260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.8385

  free energy =  -0.179738244750E+04  energy without entropy=  -0.179738244745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2920: real time      0.2938
  RMM-DIIS:  cpu time      1.1804: real time      1.1889
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6557: real time      1.6672

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4649541E-03  (-0.4932424E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0678460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  1.0122  1.0122

  free energy =  -0.179738291246E+04  energy without entropy=  -0.179738291241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.9340: real time      0.9412
    ORTHCH:  cpu time      0.0572: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2903: real time      1.3002

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) :-0.4423198E-04  (-0.7422366E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0678460 magnetization 

  free energy =  -0.179738295669E+04  energy without entropy=  -0.179738295664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5861: real time      0.5896
    FORCOR:  cpu time      0.1033: real time      0.1039
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38295669 eV

  energy  without entropy=    -1797.38295664  energy(sigma->0) =    -1797.38295666
 
 d Force =-0.2148465E+00[-0.276E+00,-0.154E+00]  d Energy =-0.2151283E+00 0.282E-03
 d Force =-0.8913477E+00[-0.118E+01,-0.606E+00]  d Ewald  =-0.8916589E+00 0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.176617    1.125176
  FORCE total and by dimension   19.488614    6.164102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.382957  see above
  kinetic energy EKIN   =        15.174067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.208890 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1907: real time      0.1987
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135920.12 KBytes
  max/ min on nodes  :       6970.10       4339.53

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7749: real time      8.8485


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8641: real time      2.8856
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9882: real time      3.0108

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2021570E+00  (-0.1898523E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0740209 magnetization 

  free energy =  -0.179718075549E+04  energy without entropy=  -0.179718075548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0825
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.0234: real time      1.0307
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4564: real time      1.4664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2603039E-02  (-0.2711863E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0745953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8470
  0.8470

  free energy =  -0.179718335852E+04  energy without entropy=  -0.179718335852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2336
  RMM-DIIS:  cpu time      1.1953: real time      1.2132
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0719: real time      0.0723
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6522

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5082849E-03  (-0.5235841E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0746446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9096
  0.9096  0.9096

  free energy =  -0.179718386681E+04  energy without entropy=  -0.179718386680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0681
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8849: real time      0.8915
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2517: real time      1.2608

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.5228669E-04  (-0.6170026E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0746446 magnetization 

  free energy =  -0.179718391910E+04  energy without entropy=  -0.179718391909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5793: real time      0.5827
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.18391910 eV

  energy  without entropy=    -1797.18391909  energy(sigma->0) =    -1797.18391909
 
 d Force =-0.1988671E+00[-0.259E+00,-0.139E+00]  d Energy =-0.1990376E+00 0.170E-03
 d Force =-0.5073092E+00[-0.793E+00,-0.222E+00]  d Ewald  =-0.5075474E+00 0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.953885    1.125513
  FORCE total and by dimension   19.494452    5.943581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.183919  see above
  kinetic energy EKIN   =        14.975105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.208814 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.1894: real time      0.2000
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135927.58 KBytes
  max/ min on nodes  :       6973.20       4340.87

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6662: real time      8.7506


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9685: real time      2.9902
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0942: real time      3.1169

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.1851066E+00  (-0.2817027E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0804502 magnetization 

  free energy =  -0.179699876019E+04  energy without entropy=  -0.179699876019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0585: real time      1.0692
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4868

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2377552E-02  (-0.2485906E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0806433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277

  free energy =  -0.179700113774E+04  energy without entropy=  -0.179700113774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0655
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      1.2989: real time      1.3096
    ORTHCH:  cpu time      0.0648: real time      0.0657
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0668: real time      0.0672
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7322: real time      1.7517

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3907710E-03  (-0.4037678E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0809789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  0.7950  0.7950

  free energy =  -0.179700152851E+04  energy without entropy=  -0.179700152851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0907
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2738: real time      0.2761
  RMM-DIIS:  cpu time      1.0002: real time      1.0095
    ORTHCH:  cpu time      0.0643: real time      0.0648
       DOS:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.4449: real time      1.4581

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4110902E-04  (-0.5700568E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0809789 magnetization 

  free energy =  -0.179700156962E+04  energy without entropy=  -0.179700156962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0691: real time      0.0698
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.7309: real time      0.7373
    FORCOR:  cpu time      0.1250: real time      0.1255
    FORHAR:  cpu time      0.0646: real time      0.0651
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.00156962 eV

  energy  without entropy=    -1797.00156962  energy(sigma->0) =    -1797.00156962
 
 d Force =-0.1822644E+00[-0.242E+00,-0.123E+00]  d Energy =-0.1823495E+00 0.851E-04
 d Force =-0.1440058E+00[-0.433E+00, 0.145E+00]  d Ewald  =-0.1441857E+00 0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.506558    1.122047
  FORCE total and by dimension   19.434429    5.499187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.001570  see above
  kinetic energy EKIN   =        14.792567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209002 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.977
    WAVPRE:  cpu time      0.2189: real time      0.2321
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135923.66 KBytes
  max/ min on nodes  :       6973.72       4342.09

    ORTHCH:  cpu time      0.2683: real time      0.2699
     LOOP+:  cpu time      9.3930: real time      9.4924


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0652
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      3.3755: real time      3.4048
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0698: real time      0.0706
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.5302: real time      3.5610

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1707511E+00  (-0.2705214E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0869531 magnetization 

  free energy =  -0.179683077740E+04  energy without entropy=  -0.179683077740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.2800: real time      0.2825
  RMM-DIIS:  cpu time      1.2185: real time      1.2284
    ORTHCH:  cpu time      0.0931: real time      0.0963
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0694: real time      0.0699
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7484: real time      1.7654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2315754E-02  (-0.2359179E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0876292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4333
  0.4333

  free energy =  -0.179683309316E+04  energy without entropy=  -0.179683309316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0675
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2745: real time      0.2768
  RMM-DIIS:  cpu time      1.4355: real time      1.4483
    ORTHCH:  cpu time      0.0637: real time      0.0645
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0700: real time      0.0703
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9286: real time      1.9472

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4385243E-03  (-0.4468555E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0878766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542  0.6542

  free energy =  -0.179683353168E+04  energy without entropy=  -0.179683353168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0661
    SETDIJ:  cpu time      0.0153: real time      0.0156
    EDDIAG:  cpu time      0.3255: real time      0.3280
  RMM-DIIS:  cpu time      1.0345: real time      1.0431
    ORTHCH:  cpu time      0.0631: real time      0.0635
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5075: real time      1.5200

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4073505E-04  (-0.5701544E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0878766 magnetization 

  free energy =  -0.179683357242E+04  energy without entropy=  -0.179683357242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0689: real time      0.0693
    FORLOC:  cpu time      0.0485: real time      0.0487
    FORNL :  cpu time      0.6986: real time      0.7029
    FORCOR:  cpu time      0.1168: real time      0.1173
    FORHAR:  cpu time      0.0611: real time      0.0617
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83357242 eV

  energy  without entropy=    -1796.83357242  energy(sigma->0) =    -1796.83357242
 
 d Force =-0.1679194E+00[-0.228E+00,-0.108E+00]  d Energy =-0.1679972E+00 0.778E-04
 d Force = 0.1844058E+00[-0.111E+00, 0.480E+00]  d Ewald  = 0.1842592E+00 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.864934    1.116821
  FORCE total and by dimension   19.343915    4.860845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.833572  see above
  kinetic energy EKIN   =        14.624282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209290 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.975
    WAVPRE:  cpu time      0.2179: real time      0.2335
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135922.98 KBytes
  max/ min on nodes  :       6975.91       4341.77

    ORTHCH:  cpu time      0.2738: real time      0.2760
     LOOP+:  cpu time     10.3224: real time     10.4402


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.2705: real time      3.2995
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      0.0885: real time      0.0890
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      3.4586: real time      3.4890

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1602607E+00  (-0.3212520E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0938299 magnetization 

  free energy =  -0.179667327101E+04  energy without entropy=  -0.179667327101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0677
    SETDIJ:  cpu time      0.0158: real time      0.0158
    EDDIAG:  cpu time      0.2829: real time      0.2854
  RMM-DIIS:  cpu time      1.2272: real time      1.2378
    ORTHCH:  cpu time      0.0643: real time      0.0651
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0738: real time      0.0743
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7361: real time      1.7513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2326013E-02  (-0.2412772E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0943547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4920
  0.4920

  free energy =  -0.179667559702E+04  energy without entropy=  -0.179667559702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0153: real time      0.0156
    EDDIAG:  cpu time      0.2803: real time      0.2826
  RMM-DIIS:  cpu time      1.4424: real time      1.4539
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      0.0673: real time      0.0678
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9378: real time      1.9533

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4981621E-03  (-0.5048967E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0947874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  0.8330  0.8330

  free energy =  -0.179667609519E+04  energy without entropy=  -0.179667609519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.3090: real time      0.3111
  RMM-DIIS:  cpu time      0.9957: real time      1.0035
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4587

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3392161E-04  (-0.6605796E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0947874 magnetization 

  free energy =  -0.179667612911E+04  energy without entropy=  -0.179667612911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0694: real time      0.0701
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.7219: real time      0.7326
    FORCOR:  cpu time      0.1236: real time      0.1244
    FORHAR:  cpu time      0.0636: real time      0.0639
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.67612911 eV

  energy  without entropy=    -1796.67612911  energy(sigma->0) =    -1796.67612911
 
 d Force =-0.1574016E+00[-0.218E+00,-0.969E-01]  d Energy =-0.1574433E+00 0.417E-04
 d Force = 0.4691937E+00[ 0.167E+00, 0.772E+00]  d Ewald  = 0.4690550E+00 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0879


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.708991    1.111666
  FORCE total and by dimension   19.254623    4.322571
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.676129  see above
  kinetic energy EKIN   =        14.466498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209631 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.975
    WAVPRE:  cpu time      0.2132: real time      0.2554
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135923.33 KBytes
  max/ min on nodes  :       6977.34       4340.69

    ORTHCH:  cpu time      0.2778: real time      0.2803
     LOOP+:  cpu time     10.2221: real time     10.3586


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time      3.2341: real time      3.2597
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0640: real time      0.0644
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3842: real time      3.4108

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1538689E+00  (-0.3948426E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1009899 magnetization 

  free energy =  -0.179652222624E+04  energy without entropy=  -0.179652222624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2816: real time      0.2833
  RMM-DIIS:  cpu time      1.1821: real time      1.1924
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6618: real time      1.6752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2393972E-02  (-0.2527137E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1014946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.179652462021E+04  energy without entropy=  -0.179652462021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2441: real time      0.2456
  RMM-DIIS:  cpu time      1.2460: real time      1.2550
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6880

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.4483728E-03  (-0.4589173E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1018322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  0.8849  0.8849

  free energy =  -0.179652506858E+04  energy without entropy=  -0.179652506858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2364: real time      0.2380
  RMM-DIIS:  cpu time      0.9258: real time      0.9333
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.3012

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.3698334E-04  (-0.6849666E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1018322 magnetization 

  free energy =  -0.179652510557E+04  energy without entropy=  -0.179652510557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0533
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5937: real time      0.5971
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52510557 eV

  energy  without entropy=    -1796.52510557  energy(sigma->0) =    -1796.52510557
 
 d Force =-0.1508666E+00[-0.212E+00,-0.900E-01]  d Energy =-0.1510235E+00 0.157E-03
 d Force = 0.7074678E+00[ 0.398E+00, 0.102E+01]  d Ewald  = 0.7073142E+00 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607104    1.108562
  FORCE total and by dimension   19.200853    4.329208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.525106  see above
  kinetic energy EKIN   =        14.315315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209790 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1912: real time      0.2003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135926.06 KBytes
  max/ min on nodes  :       6978.16       4342.96

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      9.3696: real time      9.4553


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7828: real time      2.8031
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9077: real time      2.9290

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1495794E+00  (-0.2359916E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1088052 magnetization 

  free energy =  -0.179637548923E+04  energy without entropy=  -0.179637548923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2337: real time      0.2353
  RMM-DIIS:  cpu time      1.0242: real time      1.0320
    ORTHCH:  cpu time      0.0587: real time      0.0589
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4420: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030950E-02  (-0.2083349E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1087784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  0.7552

  free energy =  -0.179637752018E+04  energy without entropy=  -0.179637752018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2788: real time      0.2807
  RMM-DIIS:  cpu time      1.2009: real time      1.2103
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6736

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3909951E-03  (-0.3972754E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1088938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  0.7765  0.7765

  free energy =  -0.179637791117E+04  energy without entropy=  -0.179637791117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2302: real time      0.2321
  RMM-DIIS:  cpu time      0.8669: real time      0.8734
    ORTHCH:  cpu time      0.0852: real time      0.0856
       DOS:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.2824: real time      1.2917

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4052264E-04  (-0.5254148E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1088938 magnetization 

  free energy =  -0.179637795169E+04  energy without entropy=  -0.179637795169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0663: real time      0.0666
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5880: real time      0.5974
    FORCOR:  cpu time      0.1049: real time      0.1053
    FORHAR:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.37795169 eV

  energy  without entropy=    -1796.37795169  energy(sigma->0) =    -1796.37795169
 
 d Force =-0.1470638E+00[-0.208E+00,-0.864E-01]  d Energy =-0.1471539E+00 0.901E-04
 d Force = 0.9018614E+00[ 0.586E+00, 0.122E+01]  d Ewald  = 0.9016927E+00 0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.679623    1.108373
  FORCE total and by dimension   19.197577    4.316045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.377952  see above
  kinetic energy EKIN   =        14.168034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209918 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.3963: real time      0.4320
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135931.37 KBytes
  max/ min on nodes  :       6976.65       4344.32

    ORTHCH:  cpu time      0.2254: real time      0.2269
     LOOP+:  cpu time      8.8674: real time      8.9754


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8220: real time      2.8441
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9457: real time      2.9688

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1468368E+00  (-0.2469429E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1154393 magnetization 

  free energy =  -0.179623107435E+04  energy without entropy=  -0.179623107435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.0168: real time      1.0251
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4246: real time      1.4355

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029762E-02  (-0.2092577E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1156167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.179623310411E+04  energy without entropy=  -0.179623310411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2649: real time      0.2669
  RMM-DIIS:  cpu time      1.2764: real time      1.2866
    ORTHCH:  cpu time      0.0628: real time      0.0632
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      0.0684: real time      0.0688
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7480: real time      1.7617

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4338393E-03  (-0.4406788E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1158569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382  0.6382

  free energy =  -0.179623353795E+04  energy without entropy=  -0.179623353795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0989
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2710: real time      0.2729
  RMM-DIIS:  cpu time      0.9697: real time      0.9770
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4148: real time      1.4251

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4118472E-04  (-0.5255471E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1158569 magnetization 

  free energy =  -0.179623357914E+04  energy without entropy=  -0.179623357914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0450: real time      0.0452
    FORNL :  cpu time      0.6575: real time      0.6614
    FORCOR:  cpu time      0.1115: real time      0.1120
    FORHAR:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.23357914 eV

  energy  without entropy=    -1796.23357914  energy(sigma->0) =    -1796.23357914
 
 d Force =-0.1442687E+00[-0.204E+00,-0.841E-01]  d Energy =-0.1443726E+00 0.104E-03
 d Force = 0.1057570E+01[ 0.738E+00, 0.138E+01]  d Ewald  = 0.1057374E+01 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.747186    1.110707
  FORCE total and by dimension   19.238011    4.448770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.233579  see above
  kinetic energy EKIN   =        14.023647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209933 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2359: real time      0.2443
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135936.30 KBytes
  max/ min on nodes  :       6979.41       4346.27

    ORTHCH:  cpu time      0.3013: real time      0.3030
     LOOP+:  cpu time      9.1127: real time      9.1927


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8426: real time      2.8633
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9743: real time      2.9960

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1436997E+00  (-0.3079186E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1222255 magnetization 

  free energy =  -0.179608983829E+04  energy without entropy=  -0.179608983829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0220: real time      1.0291
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2154606E-02  (-0.2192425E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1224387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5344
  0.5344

  free energy =  -0.179609199290E+04  energy without entropy=  -0.179609199290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2544: real time      1.2636
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0672: real time      0.0676
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6829: real time      1.6949

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4530655E-03  (-0.4574405E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1226915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.179609244597E+04  energy without entropy=  -0.179609244597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8795: real time      0.9044
    ORTHCH:  cpu time      0.0659: real time      0.0803
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2758: real time      1.3175

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4346610E-04  (-0.5881193E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1226915 magnetization 

  free energy =  -0.179609248943E+04  energy without entropy=  -0.179609248943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0485: real time      0.0611
    FORNL :  cpu time      0.6184: real time      0.6409
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.09248943 eV

  energy  without entropy=    -1796.09248943  energy(sigma->0) =    -1796.09248943
 
 d Force =-0.1410492E+00[-0.200E+00,-0.817E-01]  d Energy =-0.1410897E+00 0.405E-04
 d Force = 0.1181219E+01[ 0.860E+00, 0.150E+01]  d Ewald  = 0.1181024E+01 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.916885    1.115008
  FORCE total and by dimension   19.312502    4.590492
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.092489  see above
  kinetic energy EKIN   =        13.882555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209935 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1936: real time      0.2010
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.08 KBytes
  max/ min on nodes  :       6983.31       4347.29

    ORTHCH:  cpu time      0.2255: real time      0.2270
     LOOP+:  cpu time      8.7687: real time      8.9304


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7925: real time      2.8139
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9174: real time      2.9398

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1385827E+00  (-0.2929097E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1288900 magnetization 

  free energy =  -0.179595386327E+04  energy without entropy=  -0.179595386327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0951: real time      0.0956
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0260: real time      1.0333
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4843

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1982482E-02  (-0.2062352E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1292222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  0.5763

  free energy =  -0.179595584575E+04  energy without entropy=  -0.179595584575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2049: real time      1.2139
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6295

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4103551E-03  (-0.4133996E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1295501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8419
  0.8419  0.8419

  free energy =  -0.179595625611E+04  energy without entropy=  -0.179595625611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8580: real time      0.8644
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2265

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3365552E-04  (-0.5692602E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1295501 magnetization 

  free energy =  -0.179595628976E+04  energy without entropy=  -0.179595628976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6241: real time      0.6276
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.95628976 eV

  energy  without entropy=    -1795.95628976  energy(sigma->0) =    -1795.95628976
 
 d Force =-0.1361801E+00[-0.194E+00,-0.780E-01]  d Energy =-0.1361997E+00 0.195E-04
 d Force = 0.1278737E+01[ 0.956E+00, 0.160E+01]  d Ewald  = 0.1278556E+01 0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.057609    1.120094
  FORCE total and by dimension   19.400603    4.703314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.956290  see above
  kinetic energy EKIN   =        13.746368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209922 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   373.020
 mean temperature <T/S>/<1/S>  :   373.020

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1945: real time      0.2085
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.88 KBytes
  max/ min on nodes  :       6988.57       4347.71

    ORTHCH:  cpu time      0.2274: real time      0.2289
     LOOP+:  cpu time      8.6207: real time      8.7048


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8620: real time      2.8831
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9857: real time      3.0078

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1316317E+00  (-0.2317943E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1356106 magnetization 

  free energy =  -0.179582462441E+04  energy without entropy=  -0.179582462441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0864: real time      1.0956
    ORTHCH:  cpu time      0.0659: real time      0.0664
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0702: real time      0.0707
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5271: real time      1.5393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1934237E-02  (-0.2018222E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1358959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.6419

  free energy =  -0.179582655865E+04  energy without entropy=  -0.179582655865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0660
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.2806: real time      0.2827
  RMM-DIIS:  cpu time      1.3881: real time      1.3994
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0618: real time      0.0622
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8747: real time      1.8898

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4373383E-03  (-0.4422995E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1361052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  0.7853  0.7853

  free energy =  -0.179582699599E+04  energy without entropy=  -0.179582699599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2591: real time      0.2609
  RMM-DIIS:  cpu time      0.9086: real time      0.9153
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3027: real time      1.3125

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3271225E-04  (-0.5225235E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1361052 magnetization 

  free energy =  -0.179582702870E+04  energy without entropy=  -0.179582702870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0602: real time      0.0606
    FORLOC:  cpu time      0.0520: real time      0.0522
    FORNL :  cpu time      0.6276: real time      0.6321
    FORCOR:  cpu time      0.1091: real time      0.1096
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82702870 eV

  energy  without entropy=    -1795.82702870  energy(sigma->0) =    -1795.82702870
 
 d Force =-0.1292946E+00[-0.187E+00,-0.721E-01]  d Energy =-0.1292611E+00-0.335E-04
 d Force = 0.1354077E+01[ 0.103E+01, 0.168E+01]  d Ewald  = 0.1353925E+01 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0894


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.168834    1.125139
  FORCE total and by dimension   19.487972    4.786793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.827029  see above
  kinetic energy EKIN   =        13.617077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.209951 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1895: real time      0.2189
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135944.30 KBytes
  max/ min on nodes  :       6988.09       4350.23

    ORTHCH:  cpu time      0.2338: real time      0.2353
     LOOP+:  cpu time      9.1240: real time      9.2365


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.0726: real time      3.1028
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.2047: real time      3.2358

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1230232E+00  (-0.2689954E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1420164 magnetization 

  free energy =  -0.179570397282E+04  energy without entropy=  -0.179570397282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2402: real time      0.2421
  RMM-DIIS:  cpu time      1.0212: real time      1.0288
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4437: real time      1.4542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090411E-02  (-0.2124218E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1422526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.179570606323E+04  energy without entropy=  -0.179570606323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2182: real time      1.2269
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6413

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4706828E-03  (-0.4705168E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1423708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503  0.6503

  free energy =  -0.179570653391E+04  energy without entropy=  -0.179570653391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8495: real time      0.8557
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2052: real time      1.2150

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.4643477E-04  (-0.5432550E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1423708 magnetization 

  free energy =  -0.179570658034E+04  energy without entropy=  -0.179570658034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5829
    FORCOR:  cpu time      0.1025: real time      0.1030
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70658034 eV

  energy  without entropy=    -1795.70658034  energy(sigma->0) =    -1795.70658034
 
 d Force =-0.1205655E+00[-0.177E+00,-0.642E-01]  d Energy =-0.1204484E+00-0.117E-03
 d Force = 0.1409768E+01[ 0.109E+01, 0.173E+01]  d Ewald  = 0.1409657E+01 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.252391    1.129552
  FORCE total and by dimension   19.564408    4.842059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.706580  see above
  kinetic energy EKIN   =        13.496510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210070 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1912: real time      0.1987
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.29 KBytes
  max/ min on nodes  :       6988.14       4350.26

    ORTHCH:  cpu time      0.2231: real time      0.2247
     LOOP+:  cpu time      8.8228: real time      8.9058


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9255: real time      2.9462
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0508: real time      3.0724

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1125414E+00  (-0.2734867E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1479253 magnetization 

  free energy =  -0.179559399251E+04  energy without entropy=  -0.179559399251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0175: real time      1.0253
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938655E-02  (-0.1992037E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1480725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.179559593116E+04  energy without entropy=  -0.179559593116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2172: real time      1.2266
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6402

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4272298E-03  (-0.4247055E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1481625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.179559635839E+04  energy without entropy=  -0.179559635839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      0.8995: real time      0.9067
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2590: real time      1.2688

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4453342E-04  (-0.5280802E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1481625 magnetization 

  free energy =  -0.179559640292E+04  energy without entropy=  -0.179559640292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0630
    FORLOC:  cpu time      0.0438: real time      0.0439
    FORNL :  cpu time      0.6482: real time      0.6525
    FORCOR:  cpu time      0.1112: real time      0.1118
    FORHAR:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.59640292 eV

  energy  without entropy=    -1795.59640292  energy(sigma->0) =    -1795.59640292
 
 d Force =-0.1102509E+00[-0.166E+00,-0.546E-01]  d Energy =-0.1101774E+00-0.734E-04
 d Force = 0.1446664E+01[ 0.112E+01, 0.177E+01]  d Ewald  = 0.1446595E+01 0.686E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.309672    1.133051
  FORCE total and by dimension   19.625017    4.871501
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.596403  see above
  kinetic energy EKIN   =        13.386241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210162 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1977: real time      0.2075
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135943.46 KBytes
  max/ min on nodes  :       6988.98       4351.54

    ORTHCH:  cpu time      0.2412: real time      0.2427
     LOOP+:  cpu time      8.8340: real time      8.9108


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.8945: real time      2.9151
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0221: real time      3.0436

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1013641E+00  (-0.2676104E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1527978 magnetization 

  free energy =  -0.179549499429E+04  energy without entropy=  -0.179549499429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0296: real time      1.0371
    ORTHCH:  cpu time      0.0751: real time      0.0759
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0749: real time      0.0752
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4864: real time      1.4971

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959529E-02  (-0.2013250E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1533875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.179549695382E+04  energy without entropy=  -0.179549695382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0958: real time      0.0965
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2180: real time      1.2272
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6629: real time      1.6749

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4552070E-03  (-0.4547219E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1536674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837  0.6837

  free energy =  -0.179549740903E+04  energy without entropy=  -0.179549740903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.3873: real time      1.3970
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7430: real time      1.7550

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.4457186E-04  (-0.5439077E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1536674 magnetization 

  free energy =  -0.179549745360E+04  energy without entropy=  -0.179549745360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5841
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.49745360 eV

  energy  without entropy=    -1795.49745360  energy(sigma->0) =    -1795.49745360
 
 d Force =-0.9907247E-01[-0.154E+00,-0.437E-01]  d Energy =-0.9894932E-01-0.123E-03
 d Force = 0.1464400E+01[ 0.114E+01, 0.179E+01]  d Ewald  = 0.1464372E+01 0.283E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.345545    1.135642
  FORCE total and by dimension   19.669891    4.879212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.497454  see above
  kinetic energy EKIN   =        13.287140
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210314 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1921: real time      0.2001
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.38 KBytes
  max/ min on nodes  :       6988.90       4351.30

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      9.2553: real time      9.3305


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7999: real time      2.8205
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9272: real time      2.9488

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8967894E-01  (-0.2818813E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1581154 magnetization 

  free energy =  -0.179540773009E+04  energy without entropy=  -0.179540773009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2573: real time      0.2595
  RMM-DIIS:  cpu time      1.1316: real time      1.1415
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5831: real time      1.5965

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868434E-02  (-0.1902505E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1584203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  0.5784

  free energy =  -0.179540959852E+04  energy without entropy=  -0.179540959852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4269: real time      0.4285
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2498: real time      0.2515
  RMM-DIIS:  cpu time      1.2837: real time      1.2933
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0911: real time      2.1047

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3973776E-03  (-0.3961550E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1586159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561  0.6561

  free energy =  -0.179540999590E+04  energy without entropy=  -0.179540999590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2382: real time      0.2398
  RMM-DIIS:  cpu time      0.8481: real time      0.8544
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2171: real time      1.2260

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4050425E-04  (-0.5010035E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1586159 magnetization 

  free energy =  -0.179541003641E+04  energy without entropy=  -0.179541003641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0575
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5887: real time      0.5921
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.41003641 eV

  energy  without entropy=    -1795.41003641  energy(sigma->0) =    -1795.41003641
 
 d Force =-0.8754762E-01[-0.143E+00,-0.325E-01]  d Energy =-0.8741719E-01-0.130E-03
 d Force = 0.1462158E+01[ 0.114E+01, 0.178E+01]  d Ewald  = 0.1462176E+01-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.357633    1.137674
  FORCE total and by dimension   19.705089    4.862561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.410036  see above
  kinetic energy EKIN   =        13.199567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210470 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1855: real time      0.2223
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135930.06 KBytes
  max/ min on nodes  :       6987.99       4349.06

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      9.1685: real time      9.2808


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9282: real time      2.9523
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0549: real time      3.0802

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7781108E-01  (-0.2285976E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1626616 magnetization 

  free energy =  -0.179533218482E+04  energy without entropy=  -0.179533218482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2537: real time      0.2553
  RMM-DIIS:  cpu time      1.0571: real time      1.0650
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0623: real time      0.0626
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5021: real time      1.5129

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1897346E-02  (-0.1937029E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1631157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368

  free energy =  -0.179533408217E+04  energy without entropy=  -0.179533408217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0900
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2514: real time      0.2529
  RMM-DIIS:  cpu time      1.2279: real time      1.2369
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6860: real time      1.7036

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4620622E-03  (-0.4614773E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1633439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726  0.6726

  free energy =  -0.179533454423E+04  energy without entropy=  -0.179533454423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8613: real time      0.8690
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2192: real time      1.2292

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3761468E-04  (-0.5085871E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1633439 magnetization 

  free energy =  -0.179533458184E+04  energy without entropy=  -0.179533458184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.33458184 eV

  energy  without entropy=    -1795.33458184  energy(sigma->0) =    -1795.33458184
 
 d Force =-0.7562729E-01[-0.130E+00,-0.209E-01]  d Energy =-0.7545456E-01-0.173E-03
 d Force = 0.1439249E+01[ 0.112E+01, 0.176E+01]  d Ewald  = 0.1439312E+01-0.632E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.347928    1.139345
  FORCE total and by dimension   19.734027    4.823901
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.334582  see above
  kinetic energy EKIN   =        13.123929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210653 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1896: real time      0.2027
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.95 KBytes
  max/ min on nodes  :       6989.83       4349.99

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.8034: real time      8.8903


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7567: real time      2.7793
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8811: real time      2.9046

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6564232E-01  (-0.3259913E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1668927 magnetization 

  free energy =  -0.179526890190E+04  energy without entropy=  -0.179526890190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      1.0180: real time      1.0258
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4600

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2045205E-02  (-0.2097956E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1672351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.5854

  free energy =  -0.179527094711E+04  energy without entropy=  -0.179527094711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2855: real time      0.2916
  RMM-DIIS:  cpu time      1.2229: real time      1.2324
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6901: real time      1.7069

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4725623E-03  (-0.4693167E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1674017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.179527141967E+04  energy without entropy=  -0.179527141967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0622
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2304
  RMM-DIIS:  cpu time      0.9338: real time      0.9408
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2909: real time      1.3019

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4103803E-04  (-0.5692217E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1674017 magnetization 

  free energy =  -0.179527146071E+04  energy without entropy=  -0.179527146071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0388: real time      0.0390
    FORNL :  cpu time      0.6315: real time      0.6358
    FORCOR:  cpu time      0.1227: real time      0.1236
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.27146071 eV

  energy  without entropy=    -1795.27146071  energy(sigma->0) =    -1795.27146071
 
 d Force =-0.6328608E-01[-0.118E+00,-0.873E-02]  d Energy =-0.6312113E-01-0.165E-03
 d Force = 0.1395339E+01[ 0.107E+01, 0.172E+01]  d Ewald  = 0.1395440E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.321707    1.141094
  FORCE total and by dimension   19.764329    4.767404
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.271461  see above
  kinetic energy EKIN   =        13.060652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210808 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.4170: real time      0.4277
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135934.08 KBytes
  max/ min on nodes  :       6988.83       4351.16

    ORTHCH:  cpu time      0.2608: real time      0.2625
     LOOP+:  cpu time      9.4069: real time      9.4944


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      2.9770: real time      3.0001
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1123: real time      3.1365

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5281351E-01  (-0.3178202E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1699822 magnetization 

  free energy =  -0.179521860616E+04  energy without entropy=  -0.179521860616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2416: real time      0.2432
  RMM-DIIS:  cpu time      1.1199: real time      1.1287
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0543: real time      0.0547
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5494: real time      1.5612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922564E-02  (-0.1980160E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1707356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.179522052873E+04  energy without entropy=  -0.179522052873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2268: real time      1.2364
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6553

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4152691E-03  (-0.4106498E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1710444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  0.7568  0.7568

  free energy =  -0.179522094400E+04  energy without entropy=  -0.179522094400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      0.8529: real time      0.8596
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2162: real time      1.2252

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.4465314E-04  (-0.5616542E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1710444 magnetization 

  free energy =  -0.179522098865E+04  energy without entropy=  -0.179522098865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6684: real time      0.6721
    FORCOR:  cpu time      0.1052: real time      0.1056
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.22098865 eV

  energy  without entropy=    -1795.22098865  energy(sigma->0) =    -1795.22098865
 
 d Force =-0.5061711E-01[-0.105E+00, 0.389E-02]  d Energy =-0.5047206E-01-0.145E-03
 d Force = 0.1330028E+01[ 0.100E+01, 0.166E+01]  d Ewald  = 0.1330181E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.279186    1.142891
  FORCE total and by dimension   19.795445    4.696333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.220989  see above
  kinetic energy EKIN   =        13.010064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.210924 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1921: real time      0.1987
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135919.77 KBytes
  max/ min on nodes  :       6989.67       4352.83

    ORTHCH:  cpu time      0.2251: real time      0.2266
     LOOP+:  cpu time      8.9557: real time      9.0310


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8399: real time      2.8613
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9637: real time      2.9860

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3952571E-01  (-0.2427817E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1734503 magnetization 

  free energy =  -0.179518141829E+04  energy without entropy=  -0.179518141829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0273: real time      1.0354
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4523

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1786706E-02  (-0.1829936E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1740109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.179518320500E+04  energy without entropy=  -0.179518320500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.2555: real time      1.2681
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6683: real time      1.6836

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3822792E-03  (-0.3814193E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1742666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060  0.6060

  free energy =  -0.179518358728E+04  energy without entropy=  -0.179518358728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.9366: real time      0.9450
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2958: real time      1.3065

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.4060144E-04  (-0.4929604E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1742666 magnetization 

  free energy =  -0.179518362788E+04  energy without entropy=  -0.179518362788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5895
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.18362788 eV

  energy  without entropy=    -1795.18362788  energy(sigma->0) =    -1795.18362788
 
 d Force =-0.3751592E-01[-0.919E-01, 0.168E-01]  d Energy =-0.3736077E-01-0.155E-03
 d Force = 0.1242757E+01[ 0.912E+00, 0.157E+01]  d Ewald  = 0.1242973E+01-0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.222482    1.144571
  FORCE total and by dimension   19.824556    4.611644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.183628  see above
  kinetic energy EKIN   =        12.972583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211045 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1853: real time      0.2202
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135915.48 KBytes
  max/ min on nodes  :       6990.43       4348.95

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.7071: real time      8.8416


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9089: real time      2.9307
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0344: real time      3.0572

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2595020E-01  (-0.2047550E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1762794 magnetization 

  free energy =  -0.179515763708E+04  energy without entropy=  -0.179515763707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0184: real time      1.0258
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1728585E-02  (-0.1754935E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1768707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4893
  0.4893

  free energy =  -0.179515936566E+04  energy without entropy=  -0.179515936566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.2227: real time      1.2321
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6330: real time      1.6451

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3858630E-03  (-0.3896031E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1772246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4842
  0.4842  0.4842

  free energy =  -0.179515975152E+04  energy without entropy=  -0.179515975152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8761: real time      0.8827
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2361: real time      1.2452

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.3537977E-04  (-0.4437837E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1772246 magnetization 

  free energy =  -0.179515978690E+04  energy without entropy=  -0.179515978690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1044: real time      0.1047
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.15978690 eV

  energy  without entropy=    -1795.15978690  energy(sigma->0) =    -1795.15978690
 
 d Force =-0.2413111E-01[-0.786E-01, 0.304E-01]  d Energy =-0.2384097E-01-0.290E-03
 d Force = 0.1132567E+01[ 0.798E+00, 0.147E+01]  d Ewald  = 0.1132837E+01-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.150946    1.145902
  FORCE total and by dimension   19.847612    4.513027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.159787  see above
  kinetic energy EKIN   =        12.948480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211307 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   341.800
 mean temperature <T/S>/<1/S>  :   341.800

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1971: real time      0.2096
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135911.48 KBytes
  max/ min on nodes  :       6993.58       4348.09

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6831: real time      8.7609


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8489: real time      2.8699
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9722: real time      2.9941

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1274680E-01  (-0.2505827E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1786861 magnetization 

  free energy =  -0.179514700473E+04  energy without entropy=  -0.179514700472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0813
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2293
  RMM-DIIS:  cpu time      1.1279: real time      1.1362
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5779: real time      1.5893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1830287E-02  (-0.1873909E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1792868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4394
  0.4394

  free energy =  -0.179514883502E+04  energy without entropy=  -0.179514883501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0636
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2634: real time      0.2662
  RMM-DIIS:  cpu time      1.3357: real time      1.3479
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7975: real time      1.8139

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3924036E-03  (-0.3934046E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1796175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.179514922742E+04  energy without entropy=  -0.179514922741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2476: real time      0.2492
  RMM-DIIS:  cpu time      0.8718: real time      0.8783
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2529: real time      1.2621

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2954732E-04  (-0.5128133E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1796175 magnetization 

  free energy =  -0.179514925697E+04  energy without entropy=  -0.179514925696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0411: real time      0.0412
    FORNL :  cpu time      0.6112: real time      0.6147
    FORCOR:  cpu time      0.1063: real time      0.1066
    FORHAR:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.14925697 eV

  energy  without entropy=    -1795.14925696  energy(sigma->0) =    -1795.14925696
 
 d Force =-0.1093300E-01[-0.657E-01, 0.438E-01]  d Energy =-0.1052994E-01-0.403E-03
 d Force = 0.9980951E+00[ 0.658E+00, 0.134E+01]  d Ewald  = 0.9984458E+00-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.067496    1.147079
  FORCE total and by dimension   19.867986    4.404353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.149257  see above
  kinetic energy EKIN   =        12.937546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.211711 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1952: real time      0.2017
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135923.96 KBytes
  max/ min on nodes  :       6994.97       4347.61

    ORTHCH:  cpu time      0.2314: real time      0.2329
     LOOP+:  cpu time      9.0009: real time      9.0772


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8993: real time      2.9198
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.0300: real time      3.0514

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6077627E-03  (-0.2798167E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1799350 magnetization 

  free energy =  -0.179514861966E+04  energy without entropy=  -0.179514861963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1124
    SETDIJ:  cpu time      0.0296: real time      0.0297
    EDDIAG:  cpu time      0.2998: real time      0.3018
  RMM-DIIS:  cpu time      1.0259: real time      1.0332
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5794: real time      1.5901

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797994E-02  (-0.1921329E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1811079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762

  free energy =  -0.179515041765E+04  energy without entropy=  -0.179515041762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2102: real time      1.2205
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6335

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3798378E-03  (-0.3804973E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1816288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9261
  0.9261  0.9261

  free energy =  -0.179515079749E+04  energy without entropy=  -0.179515079746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8643: real time      0.8708
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2218: real time      1.2304

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3053035E-04  (-0.5680676E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1816288 magnetization 

  free energy =  -0.179515082802E+04  energy without entropy=  -0.179515082799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0632
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5764: real time      0.5810
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.15082802 eV

  energy  without entropy=    -1795.15082799  energy(sigma->0) =    -1795.15082800
 
 d Force = 0.1202165E-02[-0.544E-01, 0.568E-01]  d Energy = 0.1571052E-02-0.369E-03
 d Force = 0.8373850E+00[ 0.491E+00, 0.118E+01]  d Ewald  = 0.8378156E+00-0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.974537    1.147542
  FORCE total and by dimension   19.876009    4.288427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.150828  see above
  kinetic energy EKIN   =        12.938700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212128 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.2414: real time      0.2486
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135913.80 KBytes
  max/ min on nodes  :       6994.88       4349.16

    ORTHCH:  cpu time      0.2369: real time      0.2382
     LOOP+:  cpu time      8.8616: real time      9.1851


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.0125: real time      3.0412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1361: real time      3.1657

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.9027569E-02  (-0.2501569E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1824493 magnetization 

  free energy =  -0.179515982506E+04  energy without entropy=  -0.179515982497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0644
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2542: real time      0.2560
  RMM-DIIS:  cpu time      1.1192: real time      1.1289
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5673: real time      1.5844

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1798089E-02  (-0.1882582E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1831799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  0.7541

  free energy =  -0.179516162315E+04  energy without entropy=  -0.179516162306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2480: real time      0.2497
  RMM-DIIS:  cpu time      1.2657: real time      1.2750
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7039: real time      1.7162

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3846688E-03  (-0.3892243E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1835509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7308
  0.7308  0.7308

  free energy =  -0.179516200782E+04  energy without entropy=  -0.179516200773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2379: real time      0.2395
  RMM-DIIS:  cpu time      0.8408: real time      0.8470
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2094: real time      1.2182

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3160669E-04  (-0.4750790E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1835509 magnetization 

  free energy =  -0.179516203942E+04  energy without entropy=  -0.179516203933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0546
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5972: real time      0.6006
    FORCOR:  cpu time      0.1037: real time      0.1042
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.16203942 eV

  energy  without entropy=    -1795.16203933  energy(sigma->0) =    -1795.16203938
 
 d Force = 0.1079300E-01[-0.461E-01, 0.677E-01]  d Energy = 0.1121140E-01-0.418E-03
 d Force = 0.6487287E+00[ 0.295E+00, 0.100E+01]  d Ewald  = 0.6492480E+00-0.519E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.871399    1.147495
  FORCE total and by dimension   19.875203    4.165675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.162039  see above
  kinetic energy EKIN   =        12.949397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.212642 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1937: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135926.17 KBytes
  max/ min on nodes  :       6997.21       4350.23

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.9834: real time      9.0694


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8551: real time      2.8758
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9803: real time      3.0033

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1444917E-01  (-0.2297029E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1842036 magnetization 

  free energy =  -0.179517645698E+04  energy without entropy=  -0.179517645670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0869
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0603: real time      1.0678
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5005: real time      1.5118

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889288E-02  (-0.1920098E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1848704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.179517834627E+04  energy without entropy=  -0.179517834598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.2299: real time      1.2392
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6540

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4136675E-03  (-0.4177194E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1853196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5100
  0.5100  0.5100

  free energy =  -0.179517875994E+04  energy without entropy=  -0.179517875965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8328: real time      0.8391
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1926: real time      1.2012

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.4284550E-04  (-0.4850000E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1853196 magnetization 

  free energy =  -0.179517880278E+04  energy without entropy=  -0.179517880250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.17880278 eV

  energy  without entropy=    -1795.17880250  energy(sigma->0) =    -1795.17880264
 
 d Force = 0.1622218E-01[-0.427E-01, 0.752E-01]  d Energy = 0.1676336E-01-0.541E-03
 d Force = 0.4313407E+00[ 0.692E-01, 0.794E+00]  d Ewald  = 0.4319488E+00-0.608E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.761237    1.147316
  FORCE total and by dimension   19.872088    4.039278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.178803  see above
  kinetic energy EKIN   =        12.965485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.213318 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1841: real time      0.2206
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135928.33 KBytes
  max/ min on nodes  :       6997.94       4347.99

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6522: real time      8.7568


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8600: real time      2.8804
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9835: real time      3.0048

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1454301E-01  (-0.2756268E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1852338 magnetization 

  free energy =  -0.179519330294E+04  energy without entropy=  -0.179519330200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0249: real time      1.0321
    ORTHCH:  cpu time      0.0544: real time      0.0548
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2054940E-02  (-0.2104218E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1860423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4509
  0.4509

  free energy =  -0.179519535788E+04  energy without entropy=  -0.179519535695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2360: real time      1.2452
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6504: real time      1.6624

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4232645E-03  (-0.4299739E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1866075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5253
  0.5253  0.5253

  free energy =  -0.179519578115E+04  energy without entropy=  -0.179519578022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8791: real time      0.8855
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2375: real time      1.2463

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3462208E-04  (-0.5534564E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1866075 magnetization 

  free energy =  -0.179519581577E+04  energy without entropy=  -0.179519581484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5855: real time      0.5890
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.19581577 eV

  energy  without entropy=    -1795.19581484  energy(sigma->0) =    -1795.19581531
 
 d Force = 0.1626439E-01[-0.450E-01, 0.775E-01]  d Energy = 0.1701299E-01-0.749E-03
 d Force = 0.1860964E+00[-0.185E+00, 0.557E+00]  d Ewald  = 0.1867622E+00-0.666E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.642907    1.147656
  FORCE total and by dimension   19.877984    3.908558
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.195816  see above
  kinetic energy EKIN   =        12.981601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.214215 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1941: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.48 KBytes
  max/ min on nodes  :       6999.69       4347.31

    ORTHCH:  cpu time      0.2258: real time      0.2274
     LOOP+:  cpu time      8.6608: real time      8.7339


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8128: real time      2.8337
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0112: real time      0.0115
    --------------------------------------------
      LOOP:  cpu time      2.9464: real time      2.9685

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8637842E-02  (-0.2826226E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1859116 magnetization 

  free energy =  -0.179520441899E+04  energy without entropy=  -0.179520441597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0916
    SETDIJ:  cpu time      0.0129: real time      0.0152
    EDDIAG:  cpu time      0.2532: real time      0.2549
  RMM-DIIS:  cpu time      1.0449: real time      1.0525
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5109: real time      1.5238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959439E-02  (-0.2003914E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1871423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3940
  0.3940

  free energy =  -0.179520637843E+04  energy without entropy=  -0.179520637536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2749: real time      0.2764
  RMM-DIIS:  cpu time      1.2150: real time      1.2240
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1694: real time      0.1701
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7901: real time      1.8022

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3810662E-03  (-0.3853915E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1877597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699  0.6699

  free energy =  -0.179520675949E+04  energy without entropy=  -0.179520675645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8847: real time      0.8916
    ORTHCH:  cpu time      0.0806: real time      0.0812
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2664: real time      1.2759

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3290677E-04  (-0.5451522E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1877597 magnetization 

  free energy =  -0.179520679240E+04  energy without entropy=  -0.179520678939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.20679240 eV

  energy  without entropy=    -1795.20678939  energy(sigma->0) =    -1795.20679089
 
 d Force = 0.1021010E-01[-0.537E-01, 0.741E-01]  d Energy = 0.1097663E-01-0.767E-03
 d Force =-0.8355893E-01[-0.462E+00, 0.295E+00]  d Ewald  =-0.8283968E-01-0.719E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.522004    1.149905
  FORCE total and by dimension   19.916933    4.133463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.206792  see above
  kinetic energy EKIN   =        12.991698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215095 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1824: real time      0.2267
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135921.66 KBytes
  max/ min on nodes  :       7001.10       4346.46

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.8471: real time      8.9584


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8266: real time      2.8478
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9751

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3700068E-02  (-0.2911908E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1870597 magnetization 

  free energy =  -0.179520305943E+04  energy without entropy=  -0.179520304959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      1.0172: real time      1.0255
    ORTHCH:  cpu time      0.0878: real time      0.0882
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4762: real time      1.4884

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1995435E-02  (-0.2139942E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1884574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.6101

  free energy =  -0.179520505486E+04  energy without entropy=  -0.179520504456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2077: real time      1.2169
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6305

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3790933E-03  (-0.3900922E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1892431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8873
  0.8873  0.8873

  free energy =  -0.179520543395E+04  energy without entropy=  -0.179520542370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2341
  RMM-DIIS:  cpu time      1.0199: real time      1.0293
    ORTHCH:  cpu time      0.0669: real time      0.0673
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3899: real time      1.4023

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2032321E-04  (-0.5623555E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1892431 magnetization 

  free energy =  -0.179520545428E+04  energy without entropy=  -0.179520544426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0691: real time      0.0699
    FORLOC:  cpu time      0.0480: real time      0.0483
    FORNL :  cpu time      0.7140: real time      0.7195
    FORCOR:  cpu time      0.1220: real time      0.1229
    FORHAR:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.20545428 eV

  energy  without entropy=    -1795.20544426  energy(sigma->0) =    -1795.20544927
 
 d Force =-0.1987245E-02[-0.685E-01, 0.645E-01]  d Energy =-0.1338123E-02-0.649E-03
 d Force =-0.3698672E+00[-0.755E+00, 0.149E-01]  d Ewald  =-0.3691364E+00-0.731E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0868


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.870637    1.155362
  FORCE total and by dimension   20.011451    4.844543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.205454  see above
  kinetic energy EKIN   =        12.989703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215751 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2213: real time      0.2299
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135911.38 KBytes
  max/ min on nodes  :       7001.65       4345.32

    ORTHCH:  cpu time      0.2701: real time      0.2723
     LOOP+:  cpu time      9.0667: real time      9.1697


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0650
    SETDIJ:  cpu time      0.0140: real time      0.0144
     EDDAV:  cpu time      3.2899: real time      3.3205
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0692: real time      0.0697
    MIXING:  cpu time      0.0020: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.4400: real time      3.4726

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2079595E-01  (-0.2557143E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1889794 magnetization 

  free energy =  -0.179518463800E+04  energy without entropy=  -0.179518460318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0916
    SETDIJ:  cpu time      0.0151: real time      0.0151
    EDDIAG:  cpu time      0.2815: real time      0.2840
  RMM-DIIS:  cpu time      1.1861: real time      1.1971
    ORTHCH:  cpu time      0.0664: real time      0.0668
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0661: real time      0.0665
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7098: real time      1.7249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2123253E-02  (-0.2210832E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1900802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  0.7512

  free energy =  -0.179518676126E+04  energy without entropy=  -0.179518672436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2667: real time      0.2710
  RMM-DIIS:  cpu time      1.4037: real time      1.4173
    ORTHCH:  cpu time      0.0661: real time      0.0666
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0681: real time      0.0689
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8854: real time      1.9052

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4199395E-03  (-0.4297910E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1906643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8635
  0.8635  0.8635

  free energy =  -0.179518718119E+04  energy without entropy=  -0.179518714484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0646
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2814: real time      0.2838
  RMM-DIIS:  cpu time      1.0038: real time      1.0140
    ORTHCH:  cpu time      0.0669: real time      0.0674
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4451

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3814161E-04  (-0.5435604E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1906643 magnetization 

  free energy =  -0.179518721934E+04  energy without entropy=  -0.179518718402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0780: real time      0.0785
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      0.7025: real time      0.7068
    FORCOR:  cpu time      0.1179: real time      0.1185
    FORHAR:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.18721934 eV

  energy  without entropy=    -1795.18718402  energy(sigma->0) =    -1795.18720168
 
 d Force =-0.1890670E-01[-0.874E-01, 0.496E-01]  d Energy =-0.1823494E-01-0.672E-03
 d Force =-0.6610278E+00[-0.105E+01,-0.273E+00]  d Ewald  =-0.6603382E+00-0.690E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.662391    1.166054
  FORCE total and by dimension   20.196652    5.641161
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.187219  see above
  kinetic energy EKIN   =        12.970977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.216242 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2029: real time      0.2477
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135907.77 KBytes
  max/ min on nodes  :       7000.47       4345.13

    ORTHCH:  cpu time      0.2661: real time      0.2683
     LOOP+:  cpu time     10.0577: real time     10.1982


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0660
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time      3.3342: real time      3.3652
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0696: real time      0.0700
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4869: real time      3.5195

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3952340E-01  (-0.2469115E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1910060 magnetization 

  free energy =  -0.179514765780E+04  energy without entropy=  -0.179514752324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0931: real time      0.0938
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2772: real time      0.2800
  RMM-DIIS:  cpu time      1.2639: real time      1.2761
    ORTHCH:  cpu time      0.0717: real time      0.0722
       DOS:  cpu time      0.0011: real time      0.0014
    CHARGE:  cpu time      0.0693: real time      0.0698
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7918: real time      1.8089

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2289805E-02  (-0.2354782E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1917394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398

  free energy =  -0.179514994760E+04  energy without entropy=  -0.179514981106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0693
    SETDIJ:  cpu time      0.0155: real time      0.0156
    EDDIAG:  cpu time      0.2803: real time      0.2832
  RMM-DIIS:  cpu time      1.5650: real time      1.5786
    ORTHCH:  cpu time      0.0655: real time      0.0660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0647: real time      0.0652
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0602: real time      2.0805

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4664726E-03  (-0.4745823E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1921848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7197
  0.7197  0.7197

  free energy =  -0.179515041408E+04  energy without entropy=  -0.179515028077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2679: real time      0.2699
  RMM-DIIS:  cpu time      0.9461: real time      0.9536
    ORTHCH:  cpu time      0.0606: real time      0.0616
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3525: real time      1.3636

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4458900E-04  (-0.5611391E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1921848 magnetization 

  free energy =  -0.179515045866E+04  energy without entropy=  -0.179515032790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0591
    FORLOC:  cpu time      0.0420: real time      0.0422
    FORNL :  cpu time      0.6562: real time      0.6602
    FORCOR:  cpu time      0.1116: real time      0.1120
    FORHAR:  cpu time      0.0550: real time      0.0551
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.15045866 eV

  energy  without entropy=    -1795.15032790  energy(sigma->0) =    -1795.15039328
 
 d Force =-0.3739965E-01[-0.107E+00, 0.321E-01]  d Energy =-0.3676067E-01-0.639E-03
 d Force =-0.9412479E+00[-0.133E+01,-0.553E+00]  d Ewald  =-0.9406427E+00-0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.518158    1.182681
  FORCE total and by dimension   20.484629    6.501104
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.150459  see above
  kinetic energy EKIN   =        12.933997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.216462 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2007: real time      0.2092
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135907.05 KBytes
  max/ min on nodes  :       7001.72       4345.34

    ORTHCH:  cpu time      0.2406: real time      0.2421
     LOOP+:  cpu time     10.1688: real time     10.3113


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.9183: real time      2.9405
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0472: real time      3.0705

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5503750E-01  (-0.2871980E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1934809 magnetization 

  free energy =  -0.179509537657E+04  energy without entropy=  -0.179509488396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0292: real time      1.0369
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4532

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2167190E-02  (-0.2217340E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1937116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  0.5776

  free energy =  -0.179509754376E+04  energy without entropy=  -0.179509705664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2335
  RMM-DIIS:  cpu time      1.2403: real time      1.2512
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6544: real time      1.6685

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3788212E-03  (-0.3896988E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1937823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678  0.6678

  free energy =  -0.179509792259E+04  energy without entropy=  -0.179509744632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      0.9194: real time      0.9258
    ORTHCH:  cpu time      0.0665: real time      0.0669
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2892: real time      1.2980

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4022843E-04  (-0.5492509E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1937823 magnetization 

  free energy =  -0.179509796281E+04  energy without entropy=  -0.179509749534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5874
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.09796281 eV

  energy  without entropy=    -1795.09749534  energy(sigma->0) =    -1795.09772908
 
 d Force =-0.5312273E-01[-0.122E+00, 0.160E-01]  d Energy =-0.5249585E-01-0.627E-03
 d Force =-0.1192644E+01[-0.158E+01,-0.809E+00]  d Ewald  =-0.1192162E+01-0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.377698    1.204671
  FORCE total and by dimension   20.865511    7.364362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.097963  see above
  kinetic energy EKIN   =        12.881540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.216423 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   335.172
 mean temperature <T/S>/<1/S>  :   335.172

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.012
    WAVPRE:  cpu time      0.1948: real time      0.2098
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135917.80 KBytes
  max/ min on nodes  :       7001.21       4347.69

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.8075: real time      8.8906


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7892: real time      2.8093
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9127: real time      2.9337

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6327563E-01  (-0.3104789E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1959249 magnetization 

  free energy =  -0.179503464695E+04  energy without entropy=  -0.179503313933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0218: real time      1.0295
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2196568E-02  (-0.2256155E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1958419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4719
  0.4719

  free energy =  -0.179503684352E+04  energy without entropy=  -0.179503539479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2529: real time      1.2620
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6770

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3950106E-03  (-0.4040520E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1958634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640  0.7640

  free energy =  -0.179503723853E+04  energy without entropy=  -0.179503581067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8921: real time      0.8986
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2521: real time      1.2613

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3462013E-04  (-0.5910110E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1958634 magnetization 

  free energy =  -0.179503727315E+04  energy without entropy=  -0.179503587119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.03727315 eV

  energy  without entropy=    -1795.03587119  energy(sigma->0) =    -1795.03657217
 
 d Force =-0.6115781E-01[-0.128E+00, 0.598E-02]  d Energy =-0.6068966E-01-0.468E-03
 d Force =-0.1398014E+01[-0.177E+01,-0.102E+01]  d Ewald  =-0.1397657E+01-0.358E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.184772    1.229782
  FORCE total and by dimension   21.300449    8.174543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.037273  see above
  kinetic energy EKIN   =        12.821231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.216042 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.018
    WAVPRE:  cpu time      0.1857: real time      0.2263
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135919.60 KBytes
  max/ min on nodes  :       7004.99       4345.35

    ORTHCH:  cpu time      0.2250: real time      0.2266
     LOOP+:  cpu time      8.6076: real time      8.7280


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7762: real time      2.7961
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9018: real time      2.9227

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5983121E-01  (-0.2657830E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1986983 magnetization 

  free energy =  -0.179497740732E+04  energy without entropy=  -0.179497404285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      1.0219: real time      1.0293
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2210830E-02  (-0.2318440E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1983648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5961
  0.5961

  free energy =  -0.179497961815E+04  energy without entropy=  -0.179497639645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.2094: real time      1.2187
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6234: real time      1.6356

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4645373E-03  (-0.4741308E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1983575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8862
  0.8862  0.8862

  free energy =  -0.179498008269E+04  energy without entropy=  -0.179497689029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.9183: real time      0.9280
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2773: real time      1.2896

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3997714E-04  (-0.6657288E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1983575 magnetization 

  free energy =  -0.179498012267E+04  energy without entropy=  -0.179497700090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5934: real time      0.5971
    FORCOR:  cpu time      0.1204: real time      0.1210
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.98012267 eV

  energy  without entropy=    -1794.97700090  energy(sigma->0) =    -1794.97856178
 
 d Force =-0.5751444E-01[-0.122E+00, 0.670E-02]  d Energy =-0.5715049E-01-0.364E-03
 d Force =-0.1544342E+01[-0.191E+01,-0.118E+01]  d Ewald  =-0.1544105E+01-0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.852470    1.253853
  FORCE total and by dimension   21.717362    8.844797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.980123  see above
  kinetic energy EKIN   =        12.764608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215515 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.1894: real time      0.1988
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135920.98 KBytes
  max/ min on nodes  :       7004.90       4348.59

    ORTHCH:  cpu time      0.2600: real time      0.2614
     LOOP+:  cpu time      8.6468: real time      8.7434


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8797: real time      2.9018
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0062: real time      3.0293

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.4297156E-01  (-0.2755268E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2008525 magnetization 

  free energy =  -0.179493711113E+04  energy without entropy=  -0.179493189816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0216: real time      1.0288
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2139483E-02  (-0.2223966E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2021430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098

  free energy =  -0.179493925061E+04  energy without entropy=  -0.179493348520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.2155: real time      1.2256
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0485: real time      0.0554
    MIXING:  cpu time      0.0009: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6568

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4504762E-03  (-0.4613893E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2009566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895  0.6895

  free energy =  -0.179493970109E+04  energy without entropy=  -0.179493437269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.8800: real time      0.8871
    ORTHCH:  cpu time      0.0619: real time      0.0622
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2524

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4571898E-04  (-0.5826860E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2009566 magnetization 

  free energy =  -0.179493974680E+04  energy without entropy=  -0.179493422590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0659: real time      0.0667
    FORLOC:  cpu time      0.0481: real time      0.0482
    FORNL :  cpu time      0.7210: real time      0.7259
    FORCOR:  cpu time      0.1303: real time      0.1309
    FORHAR:  cpu time      0.0798: real time      0.0801
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.93974680 eV

  energy  without entropy=    -1794.93422590  energy(sigma->0) =    -1794.93698635
 
 d Force =-0.4064276E-01[-0.102E+00, 0.204E-01]  d Energy =-0.4037586E-01-0.267E-03
 d Force =-0.1625810E+01[-0.198E+01,-0.127E+01]  d Ewald  =-0.1625662E+01-0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0872


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.312361    1.272257
  FORCE total and by dimension   22.036132    9.306671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.939747  see above
  kinetic energy EKIN   =        12.724713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215033 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.017
    WAVPRE:  cpu time      0.2161: real time      0.2237
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135921.55 KBytes
  max/ min on nodes  :       7006.67       4350.27

    ORTHCH:  cpu time      0.2594: real time      0.2609
     LOOP+:  cpu time      8.9431: real time      9.0466


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0646
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.0902: real time      3.1136
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.2265: real time      3.2510

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1403349E-01  (-0.2552802E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2024011 magnetization 

  free energy =  -0.179492566760E+04  energy without entropy=  -0.179491856734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2445: real time      0.2462
  RMM-DIIS:  cpu time      1.0571: real time      1.0646
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4880: real time      1.4984

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773263E-02  (-0.1809543E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2056777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.179492744086E+04  energy without entropy=  -0.179491896507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2399: real time      0.2414
  RMM-DIIS:  cpu time      1.2448: real time      1.2542
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6673: real time      1.6794

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3533373E-03  (-0.3663423E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2026014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4616
  0.4616  0.4616

  free energy =  -0.179492779420E+04  energy without entropy=  -0.179492043918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8480: real time      0.8544
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2124: real time      1.2212

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.4078260E-04  (-0.4973126E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2026014 magnetization 

  free energy =  -0.179492783498E+04  energy without entropy=  -0.179492010173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5890: real time      0.5925
    FORCOR:  cpu time      0.1020: real time      0.1080
    FORHAR:  cpu time      0.0654: real time      0.0656
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.92783498 eV

  energy  without entropy=    -1794.92010173  energy(sigma->0) =    -1794.92396836
 
 d Force =-0.1213776E-01[-0.707E-01, 0.464E-01]  d Energy =-0.1191183E-01-0.226E-03
 d Force =-0.1646405E+01[-0.199E+01,-0.130E+01]  d Ewald  =-0.1646315E+01-0.902E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.500191    1.280499
  FORCE total and by dimension   22.178898    9.495899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.927835  see above
  kinetic energy EKIN   =        12.712994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.214841 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1869: real time      0.2204
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.50 KBytes
  max/ min on nodes  :       7009.77       4353.13

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.9777: real time      9.0829


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7697: real time      2.7897
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8961: real time      2.9170

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2118410E-01  (-0.1971756E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2034826 magnetization 

  free energy =  -0.179494897829E+04  energy without entropy=  -0.179493965222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0824: real time      1.0904
    ORTHCH:  cpu time      0.0575: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4945: real time      1.5055

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1669100E-02  (-0.1694978E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2085445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  0.4085

  free energy =  -0.179495064739E+04  energy without entropy=  -0.179493943276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.2317: real time      1.2410
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6411: real time      1.6533

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3499746E-03  (-0.3899545E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2046904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2845
  0.2845  0.2845

  free energy =  -0.179495099737E+04  energy without entropy=  -0.179494127886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      0.8259: real time      0.8321
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1822: real time      1.1909

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.3687206E-04  (-0.4436221E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2046904 magnetization 

  free energy =  -0.179495103424E+04  energy without entropy=  -0.179494107123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.95103424 eV

  energy  without entropy=    -1794.94107123  energy(sigma->0) =    -1794.94605274
 
 d Force = 0.2289109E-01[-0.350E-01, 0.808E-01]  d Energy = 0.2319926E-01-0.308E-03
 d Force =-0.1619742E+01[-0.196E+01,-0.128E+01]  d Ewald  =-0.1619674E+01-0.679E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.388036    1.276577
  FORCE total and by dimension   22.110957    9.384582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.951034  see above
  kinetic energy EKIN   =        12.735874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215160 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1915: real time      0.1993
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.22 KBytes
  max/ min on nodes  :       7013.06       4352.97

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5603: real time      8.6317


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0726
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time      3.0249: real time      3.0469
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1660: real time      3.1890

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5605915E-01  (-0.2289366E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2051273 magnetization 

  free energy =  -0.179500705652E+04  energy without entropy=  -0.179499547660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0942
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2261: real time      0.2277
  RMM-DIIS:  cpu time      1.0209: real time      1.0286
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4746

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626851E-02  (-0.1675175E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2066318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3843
  0.3843

  free energy =  -0.179500868337E+04  energy without entropy=  -0.179499657658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2308
  RMM-DIIS:  cpu time      1.2250: real time      1.2451
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6586

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3953938E-03  (-0.3962239E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2054546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4899
  0.4899  0.4899

  free energy =  -0.179500907876E+04  energy without entropy=  -0.179499738909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0650
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8451: real time      0.8511
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2053: real time      1.2166

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.4185941E-04  (-0.4702565E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2054546 magnetization 

  free energy =  -0.179500912062E+04  energy without entropy=  -0.179499695103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5927: real time      0.5964
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.00912062 eV

  energy  without entropy=    -1794.99695103  energy(sigma->0) =    -1795.00303583
 
 d Force = 0.5773113E-01[-0.936E-03, 0.116E+00]  d Energy = 0.5808638E-01-0.355E-03
 d Force =-0.1565329E+01[-0.190E+01,-0.123E+01]  d Ewald  =-0.1565279E+01-0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.976837    1.260454
  FORCE total and by dimension   21.831698    8.973888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.009121  see above
  kinetic energy EKIN   =        12.793165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.215956 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1941: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135951.34 KBytes
  max/ min on nodes  :       7013.59       4351.83

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.8308: real time      8.9170


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8514: real time      2.8730
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0822: real time      0.0826
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0075: real time      3.0301

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.8383382E-01  (-0.2279600E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2034656 magnetization 

  free energy =  -0.179509291259E+04  energy without entropy=  -0.179508013496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2740: real time      0.2762
  RMM-DIIS:  cpu time      1.1322: real time      1.1402
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6172

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781723E-02  (-0.1884985E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2106617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4948
  0.4948

  free energy =  -0.179509469431E+04  energy without entropy=  -0.179507940633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0620
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2538: real time      0.2556
  RMM-DIIS:  cpu time      1.2897: real time      1.3009
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7347: real time      1.7491

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4390705E-03  (-0.4808510E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2023886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4024
  0.5043  0.3005

  free energy =  -0.179509513338E+04  energy without entropy=  -0.179508282352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0815
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2389: real time      0.2405
  RMM-DIIS:  cpu time      0.9002: real time      0.9070
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2706: real time      1.3006

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4850539E-05  (-0.5548311E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2023886 magnetization 

  free energy =  -0.179509513823E+04  energy without entropy=  -0.179508157696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0545: real time      0.0548
    FORLOC:  cpu time      0.0388: real time      0.0390
    FORNL :  cpu time      0.5976: real time      0.6013
    FORCOR:  cpu time      0.1039: real time      0.1044
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.09513823 eV

  energy  without entropy=    -1795.08157696  energy(sigma->0) =    -1795.08835759
 
 d Force = 0.8577799E-01[ 0.246E-01, 0.147E+00]  d Energy = 0.8601761E-01-0.240E-03
 d Force =-0.1503910E+01[-0.184E+01,-0.116E+01]  d Ewald  =-0.1503896E+01-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.308554    1.235367
  FORCE total and by dimension   21.397192    8.305848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.095138  see above
  kinetic energy EKIN   =        12.878194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.216944 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.983
    WAVPRE:  cpu time      0.1945: real time      0.2020
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.19 KBytes
  max/ min on nodes  :       7013.57       4352.91

    ORTHCH:  cpu time      0.2277: real time      0.2291
     LOOP+:  cpu time      8.9893: real time      9.0875


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8949: real time      2.9158
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0785: real time      0.0788
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0463: real time      3.0682

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1001734E+00  (-0.3286187E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2047837 magnetization 

  free energy =  -0.179519530682E+04  energy without entropy=  -0.179517996778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2662: real time      0.2677
  RMM-DIIS:  cpu time      1.0240: real time      1.0317
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926589E-02  (-0.1980453E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1994085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.179519723340E+04  energy without entropy=  -0.179518405088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2168: real time      1.2255
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6406

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4384273E-03  (-0.4446052E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2088576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4921
  0.7215  0.2628

  free energy =  -0.179519767183E+04  energy without entropy=  -0.179518131191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.9582: real time      0.9651
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.3154: real time      1.3248

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) : 0.7325725E-05  (-0.6098165E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2088576 magnetization 

  free energy =  -0.179519766451E+04  energy without entropy=  -0.179518311955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5812: real time      0.5846
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.19766451 eV

  energy  without entropy=    -1795.18311955  energy(sigma->0) =    -1795.19039203
 
 d Force = 0.1024094E+00[ 0.383E-01, 0.167E+00]  d Energy = 0.1025263E+00-0.117E-03
 d Force =-0.1451996E+01[-0.180E+01,-0.111E+01]  d Ewald  =-0.1452050E+01 0.540E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.454369    1.205957
  FORCE total and by dimension   20.887784    7.451532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.197665  see above
  kinetic energy EKIN   =        12.979735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.217929 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1916: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135963.21 KBytes
  max/ min on nodes  :       7013.65       4356.04

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.8061: real time      8.8776


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7542: real time      2.7747
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8802: real time      2.9015

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1038860E+00  (-0.3306424E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1992829 magnetization 

  free energy =  -0.179530155787E+04  energy without entropy=  -0.179528648130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0188: real time      1.0264
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0650: real time      0.0659
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4605

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2115024E-02  (-0.2154737E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2062980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5145
  0.5145

  free energy =  -0.179530367289E+04  energy without entropy=  -0.179528627671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0870
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.2694: real time      1.2919
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0730: real time      0.0733
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7288: real time      1.7544

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4572296E-03  (-0.4870581E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1973662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3858
  0.5378  0.2338

  free energy =  -0.179530413012E+04  energy without entropy=  -0.179528987934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0786
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2502: real time      0.2519
  RMM-DIIS:  cpu time      0.8889: real time      0.8959
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2876: real time      1.2971

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.3713554E-05  (-0.6290017E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1973662 magnetization 

  free energy =  -0.179530412641E+04  energy without entropy=  -0.179528847681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1046: real time      0.1050
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.30412641 eV

  energy  without entropy=    -1795.28847681  energy(sigma->0) =    -1795.29630161
 
 d Force = 0.1063727E+00[ 0.395E-01, 0.173E+00]  d Energy = 0.1064619E+00-0.892E-04
 d Force =-0.1419697E+01[-0.177E+01,-0.107E+01]  d Ewald  =-0.1419825E+01 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.494779    1.176630
  FORCE total and by dimension   20.379824    6.491354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.304126  see above
  kinetic energy EKIN   =        13.085284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.218843 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.980
    WAVPRE:  cpu time      0.1936: real time      0.2014
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135942.06 KBytes
  max/ min on nodes  :       7014.52       4353.93

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.6946: real time      8.7813


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6670: real time      2.6877
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7933: real time      2.8149

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.9625648E-01  (-0.3764925E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1981993 magnetization 

  free energy =  -0.179540038660E+04  energy without entropy=  -0.179538378315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.0223: real time      1.0295
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2244636E-02  (-0.2325848E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1959767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5108
  0.5108

  free energy =  -0.179540263124E+04  energy without entropy=  -0.179538699499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2310
  RMM-DIIS:  cpu time      1.2127: real time      1.2220
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0680: real time      0.0683
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6545

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4928740E-03  (-0.5035237E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2003043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3462
  0.3462  0.3462

  free energy =  -0.179540312411E+04  energy without entropy=  -0.179538612460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0768
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.9032: real time      0.9109
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2806: real time      1.2923

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4174010E-04  (-0.6687640E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2003043 magnetization 

  free energy =  -0.179540316585E+04  energy without entropy=  -0.179538711788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5832
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.40316585 eV

  energy  without entropy=    -1795.38711788  energy(sigma->0) =    -1795.39514186
 
 d Force = 0.9907882E-01[ 0.303E-01, 0.168E+00]  d Energy = 0.9903944E-01 0.394E-04
 d Force =-0.1407298E+01[-0.176E+01,-0.105E+01]  d Ewald  =-0.1407513E+01 0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.499684    1.151157
  FORCE total and by dimension   19.938616    5.494922
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.403166  see above
  kinetic energy EKIN   =        13.183706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219460 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   332.944
 mean temperature <T/S>/<1/S>  :   332.944

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.983
    WAVPRE:  cpu time      0.1949: real time      0.2115
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.09 KBytes
  max/ min on nodes  :       7017.02       4352.20

    ORTHCH:  cpu time      0.2891: real time      0.2916
     LOOP+:  cpu time      8.5597: real time      8.6435


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time      3.1988: real time      3.2265
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3432: real time      3.3721

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8115970E-01  (-0.3674475E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1934546 magnetization 

  free energy =  -0.179548428381E+04  energy without entropy=  -0.179546791848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2543: real time      0.2561
  RMM-DIIS:  cpu time      1.0848: real time      1.0931
    ORTHCH:  cpu time      0.0585: real time      0.0590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5316: real time      1.5431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2376689E-02  (-0.2597887E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1944968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668

  free energy =  -0.179548666050E+04  energy without entropy=  -0.179546997479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2412: real time      0.2442
  RMM-DIIS:  cpu time      1.2522: real time      1.2623
    ORTHCH:  cpu time      0.0891: real time      0.0896
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7108: real time      1.7253

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5695347E-03  (-0.5836866E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1936449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  0.7943  0.7943

  free energy =  -0.179548723004E+04  energy without entropy=  -0.179547085889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0809
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      0.9364: real time      0.9433
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3213: real time      1.3313

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.3150322E-04  (-0.7576193E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1936449 magnetization 

  free energy =  -0.179548726154E+04  energy without entropy=  -0.179546960313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5894: real time      0.5928
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.48726154 eV

  energy  without entropy=    -1795.46960313  energy(sigma->0) =    -1795.47843233
 
 d Force = 0.8425797E-01[ 0.151E-01, 0.153E+00]  d Energy = 0.8409569E-01 0.162E-03
 d Force =-0.1410435E+01[-0.177E+01,-0.105E+01]  d Ewald  =-0.1410710E+01 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.533441    1.131253
  FORCE total and by dimension   19.593877    4.526467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.487262  see above
  kinetic energy EKIN   =        13.267516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219745 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1855: real time      0.2262
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135953.50 KBytes
  max/ min on nodes  :       7018.21       4354.96

    ORTHCH:  cpu time      0.2252: real time      0.2268
     LOOP+:  cpu time      9.2609: real time      9.3853


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8013: real time      2.8223
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9271: real time      2.9491

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6299791E-01  (-0.3499349E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1886184 magnetization 

  free energy =  -0.179555022795E+04  energy without entropy=  -0.179553362383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.0361: real time      1.0438
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4545: real time      1.4650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2253310E-02  (-0.2462494E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1892436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.179555248126E+04  energy without entropy=  -0.179553588508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      1.2184: real time      1.2273
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6353: real time      1.6468

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5015570E-03  (-0.5250443E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1900611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  0.8312  0.8312

  free energy =  -0.179555298281E+04  energy without entropy=  -0.179553621570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2495: real time      0.2510
  RMM-DIIS:  cpu time      0.9344: real time      0.9412
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3145: real time      1.3238

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.1854705E-04  (-0.7196614E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1900611 magnetization 

  free energy =  -0.179555300136E+04  energy without entropy=  -0.179553682926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6231: real time      0.6307
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.55300136 eV

  energy  without entropy=    -1795.53682926  energy(sigma->0) =    -1795.54491531
 
 d Force = 0.6596549E-01[-0.268E-02, 0.135E+00]  d Energy = 0.6573982E-01 0.226E-03
 d Force =-0.1419700E+01[-0.178E+01,-0.106E+01]  d Ewald  =-0.1420021E+01 0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.640519    1.118139
  FORCE total and by dimension   19.366735    3.629833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.553001  see above
  kinetic energy EKIN   =        13.333246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219755 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1834: real time      0.2172
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135942.68 KBytes
  max/ min on nodes  :       7019.62       4355.17

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      8.7125: real time      8.8267


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0731
    SETDIJ:  cpu time      0.0275: real time      0.0276
     EDDAV:  cpu time      2.8321: real time      2.8525
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9867: real time      3.0080

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4484690E-01  (-0.3651123E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1868272 magnetization 

  free energy =  -0.179559782971E+04  energy without entropy=  -0.179558078009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0958
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2533: real time      0.2550
  RMM-DIIS:  cpu time      1.0248: real time      1.0324
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4975: real time      1.5079

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2336027E-02  (-0.2381681E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1817701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.179560016574E+04  energy without entropy=  -0.179558486700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0633
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2138: real time      1.2229
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6411

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5027324E-03  (-0.5009791E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1899329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  0.6181  0.2429

  free energy =  -0.179560066847E+04  energy without entropy=  -0.179558259622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.8962: real time      0.9032
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2524: real time      1.2617

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) : 0.2139175E-05  (-0.6965053E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1899329 magnetization 

  free energy =  -0.179560066633E+04  energy without entropy=  -0.179558434558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.60066633 eV

  energy  without entropy=    -1795.58434558  energy(sigma->0) =    -1795.59250595
 
 d Force = 0.4782498E-01[-0.193E-01, 0.115E+00]  d Energy = 0.4766497E-01 0.160E-03
 d Force =-0.1425981E+01[-0.178E+01,-0.107E+01]  d Ewald  =-0.1426324E+01 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486232    1.109953
  FORCE total and by dimension   19.224951    3.087403
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.600666  see above
  kinetic energy EKIN   =        13.381000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219667 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1928: real time      0.1993
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135934.09 KBytes
  max/ min on nodes  :       7021.94       4353.18

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.7053: real time      8.7798


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7831: real time      2.8038
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0653
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      2.9231: real time      2.9448

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2950199E-01  (-0.3497641E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1789808 magnetization 

  free energy =  -0.179563017046E+04  energy without entropy=  -0.179561460627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0793
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2449: real time      0.2467
  RMM-DIIS:  cpu time      1.0243: real time      1.0316
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4738: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2290669E-02  (-0.2404489E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1807836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.179563246112E+04  energy without entropy=  -0.179561621280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0835
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2269: real time      1.2358
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6716

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5223744E-03  (-0.5288942E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1776447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4139
  0.4139  0.4139

  free energy =  -0.179563298350E+04  energy without entropy=  -0.179561773942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8743: real time      0.8811
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2309: real time      1.2401

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4141296E-04  (-0.6393157E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1776447 magnetization 

  free energy =  -0.179563302491E+04  energy without entropy=  -0.179561697631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5835
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.63302491 eV

  energy  without entropy=    -1795.61697631  energy(sigma->0) =    -1795.62500061
 
 d Force = 0.3254933E-01[-0.327E-01, 0.978E-01]  d Energy = 0.3235858E-01 0.191E-03
 d Force =-0.1419160E+01[-0.177E+01,-0.107E+01]  d Ewald  =-0.1419500E+01 0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.382303    1.105607
  FORCE total and by dimension   19.149675    2.938581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.633025  see above
  kinetic energy EKIN   =        13.413576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219448 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1906: real time      0.1980
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.80 KBytes
  max/ min on nodes  :       7022.14       4352.16

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.6266: real time      8.6981


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8102: real time      2.8313
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9356: real time      2.9575

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1867192E-01  (-0.3086373E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1743818 magnetization 

  free energy =  -0.179565165542E+04  energy without entropy=  -0.179563645932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.0187: real time      1.0263
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2150417E-02  (-0.2495818E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1754754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.179565380583E+04  energy without entropy=  -0.179563813086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2340: real time      1.2437
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6450: real time      1.6576

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5294959E-03  (-0.5386388E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1724459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.5773  0.5773

  free energy =  -0.179565433533E+04  energy without entropy=  -0.179563977800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.9402: real time      0.9479
    ORTHCH:  cpu time      0.0670: real time      0.0678
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3080: real time      1.3188

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3250491E-04  (-0.6714814E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1724459 magnetization 

  free energy =  -0.179565436783E+04  energy without entropy=  -0.179563850192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0689: real time      0.0694
    FORLOC:  cpu time      0.0479: real time      0.0482
    FORNL :  cpu time      0.7081: real time      0.7123
    FORCOR:  cpu time      0.1194: real time      0.1199
    FORHAR:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.65436783 eV

  energy  without entropy=    -1795.63850192  energy(sigma->0) =    -1795.64643488
 
 d Force = 0.2145819E-01[-0.417E-01, 0.846E-01]  d Energy = 0.2134292E-01 0.115E-03
 d Force =-0.1391952E+01[-0.174E+01,-0.104E+01]  d Ewald  =-0.1392271E+01 0.318E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0849


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.298933    1.103402
  FORCE total and by dimension   19.111480    2.879210
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.654368  see above
  kinetic energy EKIN   =        13.435107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219261 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2142: real time      0.2213
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135937.73 KBytes
  max/ min on nodes  :       7022.20       4351.76

    ORTHCH:  cpu time      0.2567: real time      0.2582
     LOOP+:  cpu time      8.9109: real time      8.9860


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0643
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.3456: real time      3.3782
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0712: real time      0.0717
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.4966: real time      3.5304

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1209300E-01  (-0.3248246E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1692718 magnetization 

  free energy =  -0.179566642833E+04  energy without entropy=  -0.179565200791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0667
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.3267: real time      0.3290
  RMM-DIIS:  cpu time      1.1695: real time      1.1790
    ORTHCH:  cpu time      0.0676: real time      0.0685
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0680: real time      0.0684
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7146: real time      1.7283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2188059E-02  (-0.2501672E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1663742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.179566861639E+04  energy without entropy=  -0.179565523404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2829: real time      0.2857
  RMM-DIIS:  cpu time      1.4340: real time      1.4481
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0692: real time      0.0701
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9384: real time      1.9574

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4855695E-03  (-0.4970368E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1719223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4297
  0.5305  0.3289

  free energy =  -0.179566910196E+04  energy without entropy=  -0.179565362460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.2831: real time      0.2859
  RMM-DIIS:  cpu time      1.0533: real time      1.0616
    ORTHCH:  cpu time      0.0554: real time      0.0663
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4741: real time      1.4968

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.1991195E-04  (-0.7413263E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1719223 magnetization 

  free energy =  -0.179566912187E+04  energy without entropy=  -0.179565508243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0649: real time      0.0657
    FORLOC:  cpu time      0.0475: real time      0.0477
    FORNL :  cpu time      0.7175: real time      0.7228
    FORCOR:  cpu time      0.1242: real time      0.1250
    FORHAR:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.66912187 eV

  energy  without entropy=    -1795.65508243  energy(sigma->0) =    -1795.66210215
 
 d Force = 0.1478832E-01[-0.466E-01, 0.762E-01]  d Energy = 0.1475404E-01 0.343E-04
 d Force =-0.1339807E+01[-0.168E+01,-0.997E+00]  d Ewald  =-0.1340090E+01 0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0878


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.462777    1.102514
  FORCE total and by dimension   19.096107    2.910085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.669122  see above
  kinetic energy EKIN   =        13.449969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219153 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2130: real time      0.2641
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135928.31 KBytes
  max/ min on nodes  :       7024.36       4350.28

    ORTHCH:  cpu time      0.2731: real time      0.2756
     LOOP+:  cpu time     10.2501: real time     10.4059


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0659
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time      3.3880: real time      3.4190
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0708: real time      0.0716
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.5409: real time      3.5734

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9320226E-02  (-0.2906249E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1643160 magnetization 

  free energy =  -0.179567842218E+04  energy without entropy=  -0.179566514089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0685
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2832: real time      0.2857
  RMM-DIIS:  cpu time      1.2091: real time      1.2212
    ORTHCH:  cpu time      0.0675: real time      0.0680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0698: real time      0.0703
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7141: real time      1.7311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2099728E-02  (-0.2431206E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1653121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896

  free energy =  -0.179568052191E+04  energy without entropy=  -0.179566658220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0660
    SETDIJ:  cpu time      0.0149: real time      0.0149
    EDDIAG:  cpu time      0.2841: real time      0.2866
  RMM-DIIS:  cpu time      1.3783: real time      1.3892
    ORTHCH:  cpu time      0.0622: real time      0.0626
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8700: real time      1.8854

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4579113E-03  (-0.4890700E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1609094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4792
  0.4792  0.4792

  free energy =  -0.179568097982E+04  energy without entropy=  -0.179566854559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2637: real time      0.2656
  RMM-DIIS:  cpu time      0.9891: real time      0.9969
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3905: real time      1.4012

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.2063990E-04  (-0.6597790E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1609094 magnetization 

  free energy =  -0.179568100046E+04  energy without entropy=  -0.179566743883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0597: real time      0.0601
    FORLOC:  cpu time      0.0423: real time      0.0425
    FORNL :  cpu time      0.5951: real time      1.2026
    FORCOR:  cpu time      0.1098: real time      0.1103
    FORHAR:  cpu time      0.0526: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68100046 eV

  energy  without entropy=    -1795.66743883  energy(sigma->0) =    -1795.67421965
 
 d Force = 0.1190219E-01[-0.480E-01, 0.718E-01]  d Energy = 0.1187859E-01 0.236E-04
 d Force =-0.1261548E+01[-0.160E+01,-0.924E+00]  d Ewald  =-0.1261802E+01 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.613087    1.101359
  FORCE total and by dimension   19.076090    2.996790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.681000  see above
  kinetic energy EKIN   =        13.461914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219087 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1885: real time      0.2238
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135936.32 KBytes
  max/ min on nodes  :       7025.00       4351.13

    ORTHCH:  cpu time      0.2344: real time      0.2358
     LOOP+:  cpu time      9.9065: real time     10.6322


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9369: real time      2.9581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0638: real time      3.0860

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9045199E-02  (-0.2684543E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1585329 magnetization 

  free energy =  -0.179569002502E+04  energy without entropy=  -0.179567752089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0910
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0223: real time      1.0297
    ORTHCH:  cpu time      0.0574: real time      0.0582
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4679: real time      1.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2089001E-02  (-0.2759238E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1548456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.179569211402E+04  energy without entropy=  -0.179568100883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2352: real time      0.2369
  RMM-DIIS:  cpu time      1.3202: real time      1.3295
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7360: real time      1.7480

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.5769849E-03  (-0.6060042E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1612393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  0.6014  0.3221

  free energy =  -0.179569269101E+04  energy without entropy=  -0.179567913321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.9335: real time      0.9407
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2912: real time      1.3009

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) : 0.1103094E-04  (-0.7781456E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1612393 magnetization 

  free energy =  -0.179569267998E+04  energy without entropy=  -0.179568073790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.69267998 eV

  energy  without entropy=    -1795.68073790  energy(sigma->0) =    -1795.68670894
 
 d Force = 0.1162589E-01[-0.475E-01, 0.707E-01]  d Energy = 0.1167951E-01-0.536E-04
 d Force =-0.1155795E+01[-0.149E+01,-0.824E+00]  d Ewald  =-0.1156015E+01 0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.730677    1.099975
  FORCE total and by dimension   19.052130    3.123091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.692680  see above
  kinetic energy EKIN   =        13.473543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219137 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1939: real time      0.2010
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135929.08 KBytes
  max/ min on nodes  :       7026.12       4350.97

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.9049: real time      8.9781


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8423: real time      2.8630
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9672: real time      2.9887

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1028150E-01  (-0.3088894E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1529998 magnetization 

  free energy =  -0.179570297251E+04  energy without entropy=  -0.179569207453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2323: real time      0.2370
  RMM-DIIS:  cpu time      1.1531: real time      1.1613
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5668: real time      1.5808

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010431E-02  (-0.2708028E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1546574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347

  free energy =  -0.179570498294E+04  energy without entropy=  -0.179569318815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.1852: real time      1.1944
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5999: real time      1.6118

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.5004232E-03  (-0.5301038E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1503311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5092
  0.5092  0.5092

  free energy =  -0.179570548336E+04  energy without entropy=  -0.179569523950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2343
  RMM-DIIS:  cpu time      0.9414: real time      0.9487
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3031: real time      1.3135

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.1417236E-04  (-0.7603541E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1503311 magnetization 

  free energy =  -0.179570549753E+04  energy without entropy=  -0.179569415979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5850
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70549753 eV

  energy  without entropy=    -1795.69415979  energy(sigma->0) =    -1795.69982866
 
 d Force = 0.1271257E-01[-0.459E-01, 0.713E-01]  d Energy = 0.1281756E-01-0.105E-03
 d Force =-0.1024411E+01[-0.135E+01,-0.698E+00]  d Ewald  =-0.1024604E+01 0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.805950    1.098080
  FORCE total and by dimension   19.019310    3.197235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.705498  see above
  kinetic energy EKIN   =        13.486226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219271 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1852: real time      0.2220
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135924.04 KBytes
  max/ min on nodes  :       7026.02       4351.96

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.7941: real time      8.9018


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7912: real time      2.8114
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9149: real time      2.9360

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1157814E-01  (-0.2975615E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1482545 magnetization 

  free energy =  -0.179571706150E+04  energy without entropy=  -0.179570662068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0750: real time      1.0832
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.4993

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2111503E-02  (-0.2883062E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1456407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.179571917300E+04  energy without entropy=  -0.179570985152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2326
  RMM-DIIS:  cpu time      1.1710: real time      1.1796
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5816: real time      1.5934

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.4909950E-03  (-0.5520610E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1495481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.4906  0.4906

  free energy =  -0.179571966400E+04  energy without entropy=  -0.179570882313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2469: real time      0.2485
  RMM-DIIS:  cpu time      0.9848: real time      0.9924
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3626: real time      1.3725

 eigenvalue-minimisations  :  1372
 total energy-change (2. order) :-0.1636310E-04  (-0.8380760E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1495481 magnetization 

  free energy =  -0.179571968036E+04  energy without entropy=  -0.179570982609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0387: real time      0.0389
    FORNL :  cpu time      0.6835: real time      0.6871
    FORCOR:  cpu time      0.1022: real time      0.1030
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.71968036 eV

  energy  without entropy=    -1795.70982609  energy(sigma->0) =    -1795.71475323
 
 d Force = 0.1399195E-01[-0.447E-01, 0.727E-01]  d Energy = 0.1418283E-01-0.191E-03
 d Force =-0.8674950E+00[-0.119E+01,-0.547E+00]  d Ewald  =-0.8676757E+00 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.829518    1.096220
  FORCE total and by dimension   18.987079    3.211728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.719680  see above
  kinetic energy EKIN   =        13.500174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219506 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   347.234
 mean temperature <T/S>/<1/S>  :   347.234

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1953: real time      0.2091
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135931.76 KBytes
  max/ min on nodes  :       7026.82       4351.33

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7979: real time      8.8763


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7556: real time      2.7760
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8804: real time      2.9016

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1246723E-01  (-0.3488053E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1438559 magnetization 

  free energy =  -0.179573213123E+04  energy without entropy=  -0.179572313928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1048
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2281: real time      0.2301
  RMM-DIIS:  cpu time      1.1742: real time      1.1841
    ORTHCH:  cpu time      0.0646: real time      0.0650
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0680: real time      0.0685
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6672

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1980913E-02  (-0.2808920E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1446945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  0.7604

  free energy =  -0.179573411214E+04  energy without entropy=  -0.179572460819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2770: real time      0.2794
  RMM-DIIS:  cpu time      1.3084: real time      1.3189
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7890: real time      1.8035

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.4501361E-03  (-0.4921165E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1427306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.179573456228E+04  energy without entropy=  -0.179572574132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2549: real time      0.2567
  RMM-DIIS:  cpu time      0.9931: real time      1.0009
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3834: real time      1.3941

 eigenvalue-minimisations  :  1330
 total energy-change (2. order) :-0.7164999E-05  (-0.7323276E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1427306 magnetization 

  free energy =  -0.179573456944E+04  energy without entropy=  -0.179572507243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0591: real time      0.0594
    FORLOC:  cpu time      0.0419: real time      0.0421
    FORNL :  cpu time      0.6218: real time      0.6320
    FORCOR:  cpu time      0.1081: real time      0.1086
    FORHAR:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.73456944 eV

  energy  without entropy=    -1795.72507243  energy(sigma->0) =    -1795.72982094
 
 d Force = 0.1482064E-01[-0.439E-01, 0.735E-01]  d Energy = 0.1488908E-01-0.684E-04
 d Force =-0.6863433E+00[-0.100E+01,-0.373E+00]  d Ewald  =-0.6865174E+00 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0908


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.800605    1.094954
  FORCE total and by dimension   18.965158    3.166132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.734569  see above
  kinetic energy EKIN   =        13.514968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219602 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1886: real time      0.2184
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.79 KBytes
  max/ min on nodes  :       7027.40       4351.55

    ORTHCH:  cpu time      0.2319: real time      0.2333
     LOOP+:  cpu time      9.1186: real time      9.2388


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8094: real time      2.8314
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9359: real time      2.9588

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1287069E-01  (-0.2651041E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1399891 magnetization 

  free energy =  -0.179574743296E+04  energy without entropy=  -0.179573878966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.0236: real time      1.0316
    ORTHCH:  cpu time      0.0574: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2068597E-02  (-0.2925471E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1388579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406

  free energy =  -0.179574950156E+04  energy without entropy=  -0.179574138205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2112: real time      1.2207
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6202: real time      1.6323

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.4993491E-03  (-0.5615788E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1403827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.179575000091E+04  energy without entropy=  -0.179574125918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0110: real time      1.0190
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3690: real time      1.3794

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) :-0.3932444E-05  (-0.7697230E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1403827 magnetization 

  free energy =  -0.179575000484E+04  energy without entropy=  -0.179574178271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75000484 eV

  energy  without entropy=    -1795.74178271  energy(sigma->0) =    -1795.74589378
 
 d Force = 0.1527608E-01[-0.436E-01, 0.741E-01]  d Energy = 0.1543540E-01-0.159E-03
 d Force =-0.4801410E+00[-0.786E+00,-0.174E+00]  d Ewald  =-0.4803220E+00 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.711722    1.095123
  FORCE total and by dimension   18.968085    3.052637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.750005  see above
  kinetic energy EKIN   =        13.530264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219741 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1900: real time      0.1977
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135932.73 KBytes
  max/ min on nodes  :       7028.30       4351.21

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.7063: real time      8.7804


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7544: real time      2.7745
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8788: real time      2.8998

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1341927E-01  (-0.3099266E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1376598 magnetization 

  free energy =  -0.179576342018E+04  energy without entropy=  -0.179575546735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0230: real time      1.0302
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1997383E-02  (-0.2726457E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1379395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  0.7550

  free energy =  -0.179576541756E+04  energy without entropy=  -0.179575721431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2125: real time      1.2215
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6366

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5387063E-03  (-0.5778529E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1366725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  0.7713  0.7713

  free energy =  -0.179576595627E+04  energy without entropy=  -0.179575817989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9617: real time      0.9687
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3191: real time      1.3284

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) : 0.1481529E-04  (-0.7282524E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1366725 magnetization 

  free energy =  -0.179576594145E+04  energy without entropy=  -0.179575773431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5872
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.76594145 eV

  energy  without entropy=    -1795.75773431  energy(sigma->0) =    -1795.76183788
 
 d Force = 0.1586344E-01[-0.429E-01, 0.746E-01]  d Energy = 0.1593661E-01-0.732E-04
 d Force =-0.2481736E+00[-0.545E+00, 0.485E-01]  d Ewald  =-0.2483629E+00 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.580636    1.097317
  FORCE total and by dimension   19.006092    2.906829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.765941  see above
  kinetic energy EKIN   =        13.546223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219719 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1835: real time      0.2329
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135933.81 KBytes
  max/ min on nodes  :       7028.77       4350.73

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5989: real time      8.7119


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7909: real time      2.8108
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9155: real time      2.9364

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1549450E-01  (-0.3140934E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1346668 magnetization 

  free energy =  -0.179578145077E+04  energy without entropy=  -0.179577377461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0285: real time      1.0362
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1956524E-02  (-0.2544660E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1340808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  0.7333

  free energy =  -0.179578340729E+04  energy without entropy=  -0.179577603130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.1757: real time      1.1850
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5867: real time      1.5986

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4451379E-03  (-0.4878925E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1350504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.179578385243E+04  energy without entropy=  -0.179577603294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2327
  RMM-DIIS:  cpu time      0.9183: real time      0.9253
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2771: real time      1.2868

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.1574896E-05  (-0.7060552E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1350504 magnetization 

  free energy =  -0.179578385400E+04  energy without entropy=  -0.179577638205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6083: real time      0.6123
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.78385400 eV

  energy  without entropy=    -1795.77638205  energy(sigma->0) =    -1795.78011803
 
 d Force = 0.1782252E-01[-0.404E-01, 0.760E-01]  d Energy = 0.1791255E-01-0.900E-04
 d Force = 0.1122617E-01[-0.275E+00, 0.298E+00]  d Ewald  = 0.1102342E-01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.412926    1.101937
  FORCE total and by dimension   19.086115    3.157934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.783854  see above
  kinetic energy EKIN   =        13.564229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219625 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1861: real time      0.2249
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135927.77 KBytes
  max/ min on nodes  :       7028.20       4349.19

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5843: real time      8.6858


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6996: real time      2.7202
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0813: real time      0.0816
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8553: real time      2.8769

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2054461E-01  (-0.2848518E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1337636 magnetization 

  free energy =  -0.179580439704E+04  energy without entropy=  -0.179579672861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1217: real time      0.1224
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2629: real time      0.2654
  RMM-DIIS:  cpu time      1.2054: real time      1.2139
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0665: real time      0.0670
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7341: real time      1.7466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1809306E-02  (-0.2178228E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1343593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7059

  free energy =  -0.179580620635E+04  energy without entropy=  -0.179579824562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2644: real time      0.2662
  RMM-DIIS:  cpu time      1.3137: real time      1.3234
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0595: real time      0.0599
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7784: real time      1.7913

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.3928041E-03  (-0.4216592E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1331346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.179580659915E+04  energy without entropy=  -0.179579912975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2520: real time      0.2535
  RMM-DIIS:  cpu time      0.9172: real time      0.9241
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3042: real time      1.3136

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.7529306E-05  (-0.5856892E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1331346 magnetization 

  free energy =  -0.179580660668E+04  energy without entropy=  -0.179579877093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0413: real time      0.0414
    FORNL :  cpu time      0.6289: real time      0.6324
    FORCOR:  cpu time      0.1066: real time      0.1071
    FORHAR:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.80660668 eV

  energy  without entropy=    -1795.79877093  energy(sigma->0) =    -1795.80268881
 
 d Force = 0.2261453E-01[-0.348E-01, 0.800E-01]  d Energy = 0.2275268E-01-0.138E-03
 d Force = 0.2987672E+00[ 0.233E-01, 0.574E+00]  d Ewald  = 0.2985396E+00 0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.537616    1.108365
  FORCE total and by dimension   19.197450    3.452942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.806607  see above
  kinetic energy EKIN   =        13.587104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219503 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1870: real time      0.2342
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135932.73 KBytes
  max/ min on nodes  :       7029.42       4349.81

    ORTHCH:  cpu time      0.2799: real time      0.2816
     LOOP+:  cpu time      9.1332: real time      9.2475


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8097: real time      2.8475
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9356: real time      2.9744

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2959120E-01  (-0.2720828E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1326641 magnetization 

  free energy =  -0.179583619035E+04  energy without entropy=  -0.179582839388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0329: real time      1.0411
    ORTHCH:  cpu time      0.0655: real time      0.0658
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4698

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862346E-02  (-0.2292801E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1316843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.179583805269E+04  energy without entropy=  -0.179583067449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2325
  RMM-DIIS:  cpu time      1.1792: real time      1.1880
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5916: real time      1.6035

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.3985437E-03  (-0.4383236E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1330281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504  0.6504

  free energy =  -0.179583845124E+04  energy without entropy=  -0.179583047461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0868
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8910: real time      0.8985
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2829

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5450624E-05  (-0.6173526E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1330281 magnetization 

  free energy =  -0.179583845669E+04  energy without entropy=  -0.179583089736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5867
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.83845669 eV

  energy  without entropy=    -1795.83089736  energy(sigma->0) =    -1795.83467703
 
 d Force = 0.3172139E-01[-0.243E-01, 0.877E-01]  d Energy = 0.3185001E-01-0.129E-03
 d Force = 0.6138869E+00[ 0.350E+00, 0.878E+00]  d Ewald  = 0.6136622E+00 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.889486    1.116042
  FORCE total and by dimension   19.330415    3.667455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.838457  see above
  kinetic energy EKIN   =        13.619135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219322 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1919: real time      0.2006
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.45 KBytes
  max/ min on nodes  :       7030.66       4349.12

    ORTHCH:  cpu time      0.2221: real time      0.2237
     LOOP+:  cpu time      8.5960: real time      8.6977


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7415: real time      2.7624
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8649: real time      2.8867

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4422463E-01  (-0.2529698E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1325589 magnetization 

  free energy =  -0.179588267587E+04  energy without entropy=  -0.179587458981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0559: real time      1.0632
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4806

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686758E-02  (-0.2035438E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1341854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.179588436262E+04  energy without entropy=  -0.179587560044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2467: real time      0.2482
  RMM-DIIS:  cpu time      1.2070: real time      1.2160
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6473

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3963457E-03  (-0.4257601E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1318399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823  0.5823

  free energy =  -0.179588475897E+04  energy without entropy=  -0.179587695230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8725: real time      0.8786
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2315: real time      1.2400

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1123834E-04  (-0.5388837E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1318399 magnetization 

  free energy =  -0.179588477021E+04  energy without entropy=  -0.179587636936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5807: real time      0.5840
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.88477021 eV

  energy  without entropy=    -1795.87636936  energy(sigma->0) =    -1795.88056978
 
 d Force = 0.4620211E-01[-0.827E-02, 0.101E+00]  d Energy = 0.4631352E-01-0.111E-03
 d Force = 0.9527541E+00[ 0.700E+00, 0.121E+01]  d Ewald  = 0.9525438E+00 0.210E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.237614    1.123575
  FORCE total and by dimension   19.460898    3.787769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.884770  see above
  kinetic energy EKIN   =        13.665646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219124 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.1914: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.78 KBytes
  max/ min on nodes  :       7032.41       4350.32

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.5495: real time      8.6450


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8674: real time      2.8880
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9927: real time      3.0142

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6363178E-01  (-0.2395744E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1333676 magnetization 

  free energy =  -0.179594839075E+04  energy without entropy=  -0.179593958627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0284: real time      1.0358
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4667: real time      1.4768

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010880E-02  (-0.2401440E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1314309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.179595040163E+04  energy without entropy=  -0.179594233873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2043: real time      1.2140
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6268

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4552905E-03  (-0.5056114E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1338071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5206
  0.5206  0.5206

  free energy =  -0.179595085692E+04  energy without entropy=  -0.179594179071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2714: real time      0.2730
  RMM-DIIS:  cpu time      0.9532: real time      0.9604
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3520: real time      1.3616

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.1775507E-04  (-0.6488143E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1338071 magnetization 

  free energy =  -0.179595087468E+04  energy without entropy=  -0.179594240605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5822: real time      0.5858
    FORCOR:  cpu time      0.1041: real time      0.1044
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.95087468 eV

  energy  without entropy=    -1795.94240605  energy(sigma->0) =    -1795.94664036
 
 d Force = 0.6599451E-01[ 0.128E-01, 0.119E+00]  d Energy = 0.6610447E-01-0.110E-03
 d Force = 0.1308444E+01[ 0.107E+01, 0.155E+01]  d Ewald  = 0.1308261E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.528610    1.129480
  FORCE total and by dimension   19.563171    3.808800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.950875  see above
  kinetic energy EKIN   =        13.731886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.218988 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1843: real time      0.2205
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.28 KBytes
  max/ min on nodes  :       7030.98       4350.12

    ORTHCH:  cpu time      0.2228: real time      0.2244
     LOOP+:  cpu time      8.7633: real time      8.8633


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7964: real time      2.8179
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9442

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8794832E-01  (-0.3064382E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1326938 magnetization 

  free energy =  -0.179603880524E+04  energy without entropy=  -0.179602965294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.1433: real time      1.1550
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5693: real time      1.5840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1869312E-02  (-0.2336908E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1358910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.179604067456E+04  energy without entropy=  -0.179603046936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2527: real time      0.2545
  RMM-DIIS:  cpu time      1.3477: real time      1.3667
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7913: real time      1.8135

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5025196E-03  (-0.5342860E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1319712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4894
  0.4894  0.4894

  free energy =  -0.179604117708E+04  energy without entropy=  -0.179603263209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2395: real time      0.2410
  RMM-DIIS:  cpu time      2.1909: real time      2.2020
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5626: real time      2.5760

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.4423600E-05  (-0.6222380E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1319712 magnetization 

  free energy =  -0.179604118150E+04  energy without entropy=  -0.179603165495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0556
    FORLOC:  cpu time      0.0392: real time      0.0395
    FORNL :  cpu time      0.6013: real time      0.6050
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.04118150 eV

  energy  without entropy=    -1796.03165495  energy(sigma->0) =    -1796.03641823
 
 d Force = 0.9017868E-01[ 0.381E-01, 0.142E+00]  d Energy = 0.9030682E-01-0.128E-03
 d Force = 0.1668931E+01[ 0.143E+01, 0.191E+01]  d Ewald  = 0.1668812E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.722231    1.132064
  FORCE total and by dimension   19.607923    3.727449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.041181  see above
  kinetic energy EKIN   =        13.822189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.218993 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.1856: real time      0.2216
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135932.64 KBytes
  max/ min on nodes  :       7030.88       4348.45

    ORTHCH:  cpu time      0.2276: real time      0.2290
     LOOP+:  cpu time     10.2140: real time     10.3337


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7610: real time      2.7814
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8851: real time      2.9063

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1145776E+00  (-0.3764463E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1352295 magnetization 

  free energy =  -0.179615575464E+04  energy without entropy=  -0.179614547295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0560: real time      1.0635
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4724: real time      1.4826

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1966540E-02  (-0.2631531E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1325098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209

  free energy =  -0.179615772118E+04  energy without entropy=  -0.179614849213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.1670: real time      1.1756
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5830: real time      1.5943

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.4490541E-03  (-0.4904763E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1369829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4796
  0.4796  0.4796

  free energy =  -0.179615817024E+04  energy without entropy=  -0.179614717818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0802
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2854: real time      0.2871
  RMM-DIIS:  cpu time      0.9505: real time      0.9576
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3685: real time      1.3960

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) :-0.1688724E-04  (-0.7758517E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1369829 magnetization 

  free energy =  -0.179615818712E+04  energy without entropy=  -0.179614834787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5809: real time      0.5843
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.15818712 eV

  energy  without entropy=    -1796.14834787  energy(sigma->0) =    -1796.15326750
 
 d Force = 0.1168871E+00[ 0.653E-01, 0.169E+00]  d Energy = 0.1170056E+00-0.118E-03
 d Force = 0.2020183E+01[ 0.179E+01, 0.225E+01]  d Ewald  = 0.2020134E+01 0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.780342    1.130592
  FORCE total and by dimension   19.582425    3.549630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.158187  see above
  kinetic energy EKIN   =        13.939036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219151 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   353.232
 mean temperature <T/S>/<1/S>  :   353.232

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1939: real time      0.2073
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.09 KBytes
  max/ min on nodes  :       7028.12       4348.66

    ORTHCH:  cpu time      0.2237: real time      0.2255
     LOOP+:  cpu time      8.6556: real time      8.7501


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6881: real time      2.7072
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8120: real time      2.8319

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1410413E+00  (-0.2657796E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1339246 magnetization 

  free energy =  -0.179629921156E+04  energy without entropy=  -0.179628871535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0501: real time      1.0587
    ORTHCH:  cpu time      0.0675: real time      0.0680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0850: real time      0.0859
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5059: real time      1.5179

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742007E-02  (-0.2478550E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1389512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.179630095357E+04  energy without entropy=  -0.179628886697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2858: real time      0.2889
  RMM-DIIS:  cpu time      1.4151: real time      1.4288
    ORTHCH:  cpu time      0.0684: real time      0.0689
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0697: real time      0.0702
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9222: real time      1.9406

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.5312850E-03  (-0.5382356E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1319199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4776
  0.6342  0.3210

  free energy =  -0.179630148485E+04  energy without entropy=  -0.179629225015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0659
    SETDIJ:  cpu time      0.0151: real time      0.0152
    EDDIAG:  cpu time      0.2829: real time      0.2854
  RMM-DIIS:  cpu time      1.0744: real time      1.0837
    ORTHCH:  cpu time      0.0686: real time      0.0691
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5077: real time      1.5212

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.4724846E-04  (-0.6903426E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1319199 magnetization 

  free energy =  -0.179630143760E+04  energy without entropy=  -0.179629044507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0699: real time      0.0704
    FORLOC:  cpu time      0.0490: real time      0.0491
    FORNL :  cpu time      0.7080: real time      0.7124
    FORCOR:  cpu time      0.1159: real time      0.1165
    FORHAR:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30143760 eV

  energy  without entropy=    -1796.29044507  energy(sigma->0) =    -1796.29594134
 
 d Force = 0.1431784E+00[ 0.910E-01, 0.195E+00]  d Energy = 0.1432505E+00-0.721E-04
 d Force = 0.2344241E+01[ 0.211E+01, 0.258E+01]  d Ewald  = 0.2344285E+01-0.443E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.686207    1.124604
  FORCE total and by dimension   19.478713    3.334941
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.301438  see above
  kinetic energy EKIN   =        14.081996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219442 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2012: real time      0.2426
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135936.85 KBytes
  max/ min on nodes  :       7028.77       4346.03

    ORTHCH:  cpu time      0.2505: real time      0.2522
     LOOP+:  cpu time      9.3163: real time      9.4450


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.1918: real time      3.2242
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0690: real time      0.0695
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3394: real time      3.3729

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1631756E+00  (-0.3769394E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1378100 magnetization 

  free energy =  -0.179646466048E+04  energy without entropy=  -0.179645242603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1046: real time      0.1056
    SETDIJ:  cpu time      0.0155: real time      0.0156
    EDDIAG:  cpu time      0.2854: real time      0.2876
  RMM-DIIS:  cpu time      1.1848: real time      1.1948
    ORTHCH:  cpu time      0.0854: real time      0.0866
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.1104: real time      0.1111
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7928: real time      1.8080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2220488E-02  (-0.3050287E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1329420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  0.6958

  free energy =  -0.179646688097E+04  energy without entropy=  -0.179645667239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2904: real time      0.2928
  RMM-DIIS:  cpu time      1.3063: real time      1.3630
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0594: real time      0.0597
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7966: real time      1.8570

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.5812361E-03  (-0.6050446E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1429705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  0.6317  0.2750

  free energy =  -0.179646746221E+04  energy without entropy=  -0.179645359078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2615: real time      0.2633
  RMM-DIIS:  cpu time      1.0190: real time      1.0273
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4143: real time      1.4254

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.6114696E-04  (-0.9390243E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1429705 magnetization 

  free energy =  -0.179646740106E+04  energy without entropy=  -0.179645597626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.6109: real time      0.6151
    FORCOR:  cpu time      0.1047: real time      0.1054
    FORHAR:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.46740106 eV

  energy  without entropy=    -1796.45597626  energy(sigma->0) =    -1796.46168866
 
 d Force = 0.1658248E+00[ 0.112E+00, 0.219E+00]  d Energy = 0.1659635E+00-0.139E-03
 d Force = 0.2624559E+01[ 0.239E+01, 0.286E+01]  d Ewald  = 0.2624691E+01-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.429712    1.114854
  FORCE total and by dimension   19.309835    3.098688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.467401  see above
  kinetic energy EKIN   =        14.247443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.219958 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2062: real time      0.2140
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.03 KBytes
  max/ min on nodes  :       7030.01       4345.88

    ORTHCH:  cpu time      0.2338: real time      0.2353
     LOOP+:  cpu time      9.7533: real time      9.9062


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7742: real time      2.7960
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9010: real time      2.9238

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1794914E+00  (-0.3640669E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1343874 magnetization 

  free energy =  -0.179664695357E+04  energy without entropy=  -0.179663523968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0923
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      1.0259: real time      1.0344
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0532: real time      0.0536
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4707: real time      1.4861

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2200139E-02  (-0.3020921E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1445264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.179664915371E+04  energy without entropy=  -0.179663435051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.2610: real time      1.2716
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6721: real time      1.6854

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.7435889E-03  (-0.6977753E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1306024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4546
  0.6499  0.2593

  free energy =  -0.179664989730E+04  energy without entropy=  -0.179664048077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9598: real time      0.9672
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3743: real time      1.3846

 eigenvalue-minimisations  :  1383
 total energy-change (2. order) : 0.2156078E-03  (-0.9568691E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1386360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.8425  0.8425  0.2665

  free energy =  -0.179664968169E+04  energy without entropy=  -0.179663718313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      0.8674: real time      0.8747
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2390

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) : 0.4958142E-04  (-0.5350178E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1386360 magnetization 

  free energy =  -0.179664963211E+04  energy without entropy=  -0.179663681357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1025: real time      0.1030
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.64963211 eV

  energy  without entropy=    -1796.63681357  energy(sigma->0) =    -1796.64322284
 
 d Force = 0.1820881E+00[ 0.127E+00, 0.238E+00]  d Energy = 0.1822310E+00-0.143E-03
 d Force = 0.2844329E+01[ 0.260E+01, 0.309E+01]  d Ewald  = 0.2844557E+01-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.022628    1.101966
  FORCE total and by dimension   19.086616    2.806235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.649632  see above
  kinetic energy EKIN   =        14.429035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.220597 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1855: real time      0.2287
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.12 KBytes
  max/ min on nodes  :       7029.96       4342.38

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      9.9869: real time     10.1129


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7234: real time      2.7439
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8488: real time      2.8701

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1870464E+00  (-0.3717769E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1416796 magnetization 

  free energy =  -0.179683672813E+04  energy without entropy=  -0.179682229185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0628
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0216: real time      1.0297
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4374: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2462656E-02  (-0.2871978E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1305790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  0.5116

  free energy =  -0.179683919079E+04  energy without entropy=  -0.179682930823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2316: real time      1.2412
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6406: real time      1.6529

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5007804E-03  (-0.6451547E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1489656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4253
  0.6137  0.2369

  free energy =  -0.179683969157E+04  energy without entropy=  -0.179682340028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1038: real time      0.1045
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9197: real time      0.9269
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3739: real time      1.3839

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) : 0.1806917E-03  (-0.8102848E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1392661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5304
  0.6834  0.6834  0.2244

  free energy =  -0.179683951088E+04  energy without entropy=  -0.179682664847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.7153: real time      0.7212
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0755: real time      1.0839

 eigenvalue-minimisations  :   996
 total energy-change (2. order) : 0.3778857E-04  (-0.3171778E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1392661 magnetization 

  free energy =  -0.179683947309E+04  energy without entropy=  -0.179682636252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6031: real time      0.6070
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83947309 eV

  energy  without entropy=    -1796.82636252  energy(sigma->0) =    -1796.83291781
 
 d Force = 0.1897224E+00[ 0.132E+00, 0.248E+00]  d Energy = 0.1898410E+00-0.119E-03
 d Force = 0.2992811E+01[ 0.274E+01, 0.325E+01]  d Ewald  = 0.2993112E+01-0.301E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.479491    1.087880
  FORCE total and by dimension   18.842642    2.718695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.839473  see above
  kinetic energy EKIN   =        14.618207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.221266 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1888: real time      0.2103
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.06 KBytes
  max/ min on nodes  :       7032.96       4343.77

    ORTHCH:  cpu time      0.2217: real time      0.2229
     LOOP+:  cpu time      9.7335: real time      9.8592


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7418: real time      2.7624
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8662: real time      2.8878

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1854087E+00  (-0.2702519E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1368415 magnetization 

  free energy =  -0.179702491960E+04  energy without entropy=  -0.179701191574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.1258: real time      1.1362
    ORTHCH:  cpu time      0.0659: real time      0.0664
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0697: real time      0.0703
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5655: real time      1.5792

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2195470E-02  (-0.2185116E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1536348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3435
  0.3435

  free energy =  -0.179702711507E+04  energy without entropy=  -0.179700889606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2798: real time      0.2829
  RMM-DIIS:  cpu time      1.4570: real time      1.4708
    ORTHCH:  cpu time      0.0605: real time      0.0611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9403: real time      1.9590

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3272966E-03  (-0.5687559E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1369523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3837
  0.5645  0.2029

  free energy =  -0.179702744237E+04  energy without entropy=  -0.179701523731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2876: real time      0.2991
  RMM-DIIS:  cpu time      0.9323: real time      0.9401
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3552: real time      1.3754

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) : 0.6633875E-04  (-0.6120413E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1369523 magnetization 

  free energy =  -0.179702737603E+04  energy without entropy=  -0.179701338074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0597
    FORLOC:  cpu time      0.0420: real time      0.0422
    FORNL :  cpu time      0.6278: real time      0.6316
    FORCOR:  cpu time      0.1083: real time      0.1088
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.02737603 eV

  energy  without entropy=    -1797.01338074  energy(sigma->0) =    -1797.02037838
 
 d Force = 0.1875853E+00[ 0.127E+00, 0.248E+00]  d Energy = 0.1879029E+00-0.318E-03
 d Force = 0.3061868E+01[ 0.280E+01, 0.333E+01]  d Ewald  = 0.3062231E+01-0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.960800    1.074243
  FORCE total and by dimension   18.606441    2.684824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.027376  see above
  kinetic energy EKIN   =        14.805255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.222121 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1885: real time      0.2323
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135930.05 KBytes
  max/ min on nodes  :       7030.58       4344.45

    ORTHCH:  cpu time      0.2339: real time      0.2353
     LOOP+:  cpu time      9.1486: real time      9.2782


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8909: real time      2.9137
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0158: real time      3.0400

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1737139E+00  (-0.3644783E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1450955 magnetization 

  free energy =  -0.179720115627E+04  energy without entropy=  -0.179718510545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0185: real time      1.0260
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2461882E-02  (-0.2410638E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1306438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3547
  0.3547

  free energy =  -0.179720361815E+04  energy without entropy=  -0.179719315831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.1931: real time      1.2024
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6168

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.1600574E-03  (-0.5313165E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1485767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3570
  0.4903  0.2238

  free energy =  -0.179720377821E+04  energy without entropy=  -0.179718727200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2833: real time      0.2851
  RMM-DIIS:  cpu time      0.9134: real time      0.9209
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3248: real time      1.3351

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.5561293E-04  (-0.6422969E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1485767 magnetization 

  free energy =  -0.179720372260E+04  energy without entropy=  -0.179718921949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5862
    FORCOR:  cpu time      0.1080: real time      0.1085
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.20372260 eV

  energy  without entropy=    -1797.18921949  energy(sigma->0) =    -1797.19647104
 
 d Force = 0.1758479E+00[ 0.112E+00, 0.239E+00]  d Energy = 0.1763466E+00-0.499E-03
 d Force = 0.3050940E+01[ 0.277E+01, 0.333E+01]  d Ewald  = 0.3051349E+01-0.409E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.946563    1.062387
  FORCE total and by dimension   18.401076    2.640220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.203723  see above
  kinetic energy EKIN   =        14.980639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.223084 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1861: real time      0.2234
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135938.02 KBytes
  max/ min on nodes  :       7030.05       4343.05

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      8.7222: real time      8.8480


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0694
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8370: real time      2.8580
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9712: real time      2.9933

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1529377E+00  (-0.2977414E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1410652 magnetization 

  free energy =  -0.179735671591E+04  energy without entropy=  -0.179734199544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0180: real time      1.0261
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247685E-02  (-0.2425233E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1543169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4070
  0.4070

  free energy =  -0.179735896360E+04  energy without entropy=  -0.179734044831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2304
  RMM-DIIS:  cpu time      1.3680: real time      1.3801
    ORTHCH:  cpu time      0.0646: real time      0.0651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7987: real time      1.8141

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4728972E-03  (-0.5350167E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1379832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3518
  0.5088  0.1947

  free energy =  -0.179735943649E+04  energy without entropy=  -0.179734661159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0647
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2706: real time      0.2727
  RMM-DIIS:  cpu time      0.9993: real time      1.0081
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0622: real time      0.0626
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4861

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) : 0.1500860E-03  (-0.6574024E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1455680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.8049  0.8049  0.1968

  free energy =  -0.179735928641E+04  energy without entropy=  -0.179734382561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2567: real time      0.2585
  RMM-DIIS:  cpu time      0.8081: real time      0.8144
    ORTHCH:  cpu time      0.0594: real time      0.0599
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2009: real time      1.2101

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) : 0.3918254E-04  (-0.3737250E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1455680 magnetization 

  free energy =  -0.179735924722E+04  energy without entropy=  -0.179734347274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0583
    FORLOC:  cpu time      0.0419: real time      0.0421
    FORNL :  cpu time      0.6224: real time      0.6264
    FORCOR:  cpu time      0.1078: real time      0.1082
    FORHAR:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.35924722 eV

  energy  without entropy=    -1797.34347274  energy(sigma->0) =    -1797.35135998
 
 d Force = 0.1552064E+00[ 0.891E-01, 0.221E+00]  d Energy = 0.1555246E+00-0.318E-03
 d Force = 0.2963641E+01[ 0.267E+01, 0.325E+01]  d Ewald  = 0.2964090E+01-0.448E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.929330    1.053539
  FORCE total and by dimension   18.247822    2.587432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.359247  see above
  kinetic energy EKIN   =        15.135500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.223747 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1886: real time      0.2407
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.81 KBytes
  max/ min on nodes  :       7030.05       4343.07

    ORTHCH:  cpu time      0.2322: real time      0.2337
     LOOP+:  cpu time     10.2890: real time     10.4225


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8607: real time      2.8822
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9849: real time      3.0074

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1247025E+00  (-0.2710695E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1491339 magnetization 

  free energy =  -0.179748398888E+04  energy without entropy=  -0.179746686909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0202: real time      1.0281
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2570007E-02  (-0.2757252E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1360672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4001
  0.4001

  free energy =  -0.179748655888E+04  energy without entropy=  -0.179747419099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2572: real time      1.2668
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6682: real time      1.6805

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4952864E-03  (-0.6716467E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1577262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3680
  0.5444  0.1916

  free energy =  -0.179748705417E+04  energy without entropy=  -0.179746780098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0962
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.9499: real time      0.9572
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3967: real time      1.4068

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) : 0.1886429E-03  (-0.7480183E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1466571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5558
  0.7432  0.7432  0.1811

  free energy =  -0.179748686553E+04  energy without entropy=  -0.179747112797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      0.8523: real time      0.8598
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2127: real time      1.2229

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) : 0.4599236E-04  (-0.3789040E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1466571 magnetization 

  free energy =  -0.179748681953E+04  energy without entropy=  -0.179747074182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5868
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.48681953 eV

  energy  without entropy=    -1797.47074182  energy(sigma->0) =    -1797.47878068
 
 d Force = 0.1271756E+00[ 0.591E-01, 0.195E+00]  d Energy = 0.1275723E+00-0.397E-03
 d Force = 0.2810462E+01[ 0.251E+01, 0.311E+01]  d Ewald  = 0.2810910E+01-0.448E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.912823    1.049280
  FORCE total and by dimension   18.174055    2.537868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.486820  see above
  kinetic energy EKIN   =        15.262504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224316 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1874: real time      0.2262
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.66 KBytes
  max/ min on nodes  :       7028.92       4339.58

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time     10.0407: real time     10.2351


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7644: real time      2.7861
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8892: real time      2.9119

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9165563E-01  (-0.3541048E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1457579 magnetization 

  free energy =  -0.179757852116E+04  energy without entropy=  -0.179756264770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0231: real time      1.0310
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2686734E-02  (-0.2600656E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1642339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3037
  0.3037

  free energy =  -0.179758120789E+04  energy without entropy=  -0.179755995502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0896
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2173: real time      1.2268
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6699

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3482884E-03  (-0.6077147E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1431768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3690
  0.5688  0.1692

  free energy =  -0.179758155618E+04  energy without entropy=  -0.179756708244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.9258: real time      0.9343
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2856: real time      1.2964

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) : 0.6875525E-04  (-0.7097550E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1431768 magnetization 

  free energy =  -0.179758148742E+04  energy without entropy=  -0.179756480685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.5814: real time      0.5849
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.58148742 eV

  energy  without entropy=    -1797.56480685  energy(sigma->0) =    -1797.57314714
 
 d Force = 0.9410995E-01[ 0.244E-01, 0.164E+00]  d Energy = 0.9466789E-01-0.558E-03
 d Force = 0.2604544E+01[ 0.230E+01, 0.291E+01]  d Ewald  = 0.2604989E+01-0.445E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.893487    1.050098
  FORCE total and by dimension   18.188229    2.522017
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.581487  see above
  kinetic energy EKIN   =        15.356635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224853 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1847: real time      0.2105
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135928.39 KBytes
  max/ min on nodes  :       7028.72       4338.59

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6056: real time      8.7028


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9029: real time      2.9252
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0276: real time      3.0509

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5678917E-01  (-0.2505703E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1557077 magnetization 

  free energy =  -0.179763834535E+04  energy without entropy=  -0.179761977798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0233: real time      1.0315
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2780542E-02  (-0.2456824E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1356969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2992
  0.2992

  free energy =  -0.179764112589E+04  energy without entropy=  -0.179762930445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2066: real time      1.2159
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6165: real time      1.6287

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) : 0.1948609E-04  (-0.5693150E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1582795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3552
  0.5189  0.1916

  free energy =  -0.179764110641E+04  energy without entropy=  -0.179762198343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.9780: real time      0.9867
    ORTHCH:  cpu time      0.0690: real time      0.0695
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3464: real time      1.3588

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4384045E-04  (-0.6627374E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1582795 magnetization 

  free energy =  -0.179764106257E+04  energy without entropy=  -0.179762407879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1021: real time      0.1028
    FORLOC:  cpu time      0.0498: real time      0.0500
    FORNL :  cpu time      0.7143: real time      0.7200
    FORCOR:  cpu time      0.1211: real time      0.1217
    FORHAR:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64106257 eV

  energy  without entropy=    -1797.62407879  energy(sigma->0) =    -1797.63257068
 
 d Force = 0.5887570E-01[-0.116E-01, 0.129E+00]  d Energy = 0.5957514E-01-0.699E-03
 d Force = 0.2363273E+01[ 0.206E+01, 0.267E+01]  d Ewald  = 0.2363684E+01-0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.870390    1.056344
  FORCE total and by dimension   18.296408    2.532062
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.641063  see above
  kinetic energy EKIN   =        15.415741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.225321 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   383.795
 mean temperature <T/S>/<1/S>  :   383.795

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2160: real time      0.2431
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135912.20 KBytes
  max/ min on nodes  :       7028.25       4336.50

    ORTHCH:  cpu time      0.2573: real time      0.2589
     LOOP+:  cpu time      9.0669: real time      9.2156


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.0704: real time      3.0943
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2054: real time      3.2302

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2248576E-01  (-0.3586058E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1513991 magnetization 

  free energy =  -0.179766359217E+04  energy without entropy=  -0.179764656587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0873
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2405: real time      0.2422
  RMM-DIIS:  cpu time      1.0459: real time      1.0536
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4989: real time      1.5097

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2656096E-02  (-0.2699309E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1660324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3567
  0.3567

  free energy =  -0.179766624826E+04  energy without entropy=  -0.179764516235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.2107: real time      1.2211
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6287: real time      1.6418

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4772573E-03  (-0.5640181E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1462947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3323
  0.4961  0.1685

  free energy =  -0.179766672552E+04  energy without entropy=  -0.179765182508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.9096: real time      0.9168
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3245: real time      1.3345

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) : 0.1590221E-03  (-0.7221367E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1550867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.7276  0.7276  0.1687

  free energy =  -0.179766656650E+04  energy without entropy=  -0.179764885693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.7908: real time      0.8015
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1519: real time      1.1650

 eigenvalue-minimisations  :   986
 total energy-change (2. order) : 0.3295513E-04  (-0.3096045E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1550867 magnetization 

  free energy =  -0.179766653354E+04  energy without entropy=  -0.179764854378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5965
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66653354 eV

  energy  without entropy=    -1797.64854378  energy(sigma->0) =    -1797.65753866
 
 d Force = 0.2491061E-01[-0.454E-01, 0.952E-01]  d Energy = 0.2547098E-01-0.560E-03
 d Force = 0.2104472E+01[ 0.180E+01, 0.241E+01]  d Ewald  = 0.2104840E+01-0.367E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.055652    1.068149
  FORCE total and by dimension   18.500881    3.008432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.666534  see above
  kinetic energy EKIN   =        15.441093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.225440 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.1940: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135917.03 KBytes
  max/ min on nodes  :       7029.45       4337.08

    ORTHCH:  cpu time      0.2913: real time      0.2929
     LOOP+:  cpu time     10.2242: real time     10.3233


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7876: real time      2.8092
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9165: real time      2.9390

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7159628E-02  (-0.2929012E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1599505 magnetization 

  free energy =  -0.179765940687E+04  energy without entropy=  -0.179764058771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0236: real time      1.0318
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4385: real time      1.4495

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2614769E-02  (-0.2788123E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1472952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3983
  0.3983

  free energy =  -0.179766202164E+04  energy without entropy=  -0.179764714823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2150: real time      1.2243
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6408

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5768774E-03  (-0.6363919E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1691182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3456
  0.5223  0.1690

  free energy =  -0.179766259852E+04  energy without entropy=  -0.179764110825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      0.9075: real time      0.9146
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3187: real time      1.3288

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) : 0.2041834E-03  (-0.7390512E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1566923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.8276  0.8276  0.1607

  free energy =  -0.179766239433E+04  energy without entropy=  -0.179764460891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8273: real time      0.8352
    ORTHCH:  cpu time      0.0818: real time      0.0822
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.2136: real time      1.2241

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) : 0.4941315E-04  (-0.4418477E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1566923 magnetization 

  free energy =  -0.179766234492E+04  energy without entropy=  -0.179764422176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5835: real time      0.5871
    FORCOR:  cpu time      0.1034: real time      0.1039
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66234492 eV

  energy  without entropy=    -1797.64422176  energy(sigma->0) =    -1797.65328334
 
 d Force =-0.4665101E-02[-0.742E-01, 0.649E-01]  d Energy =-0.4188623E-02-0.476E-03
 d Force = 0.1847307E+01[ 0.155E+01, 0.215E+01]  d Ewald  = 0.1847617E+01-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.906559    1.084888
  FORCE total and by dimension   18.790814    3.868556
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.662345  see above
  kinetic energy EKIN   =        15.437057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.225288 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1853: real time      0.2289
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135925.27 KBytes
  max/ min on nodes  :       7031.32       4338.40

    ORTHCH:  cpu time      0.2266: real time      0.2280
     LOOP+:  cpu time      9.8625: real time      9.9828


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.0655: real time      4.0907
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1885: real time      4.2145

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2982947E-01  (-0.3882001E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1573585 magnetization 

  free energy =  -0.179763256487E+04  energy without entropy=  -0.179761466105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.0196: real time      1.0279
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4271: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2713807E-02  (-0.2821394E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1674236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4606
  0.4606

  free energy =  -0.179763527867E+04  energy without entropy=  -0.179761471952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2256: real time      0.2273
  RMM-DIIS:  cpu time      1.2572: real time      1.2684
    ORTHCH:  cpu time      0.0672: real time      0.0681
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0685: real time      0.0691
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6912: real time      1.7062

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.7078826E-03  (-0.6434541E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1503004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3605
  0.5546  0.1663

  free energy =  -0.179763598656E+04  energy without entropy=  -0.179762072181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.2807: real time      0.2830
  RMM-DIIS:  cpu time      1.0381: real time      1.0525
    ORTHCH:  cpu time      0.0626: real time      0.0630
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5283: real time      1.5465

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) : 0.1551417E-03  (-0.8048713E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1603092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  0.7926  0.7926  0.1698

  free energy =  -0.179763583142E+04  energy without entropy=  -0.179761749866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0639
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2621: real time      0.2640
  RMM-DIIS:  cpu time      0.7707: real time      0.7770
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1709: real time      1.1802

 eigenvalue-minimisations  :   972
 total energy-change (2. order) : 0.1605427E-04  (-0.3020227E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1603092 magnetization 

  free energy =  -0.179763581536E+04  energy without entropy=  -0.179761728718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0615
    FORLOC:  cpu time      0.0438: real time      0.0440
    FORNL :  cpu time      0.6390: real time      0.6431
    FORCOR:  cpu time      0.1102: real time      0.1107
    FORHAR:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63581536 eV

  energy  without entropy=    -1797.61728718  energy(sigma->0) =    -1797.62655127
 
 d Force =-0.2695583E-01[-0.950E-01, 0.411E-01]  d Energy =-0.2652956E-01-0.426E-03
 d Force = 0.1607288E+01[ 0.132E+01, 0.190E+01]  d Ewald  = 0.1607539E+01-0.252E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0949


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.707970    1.104978
  FORCE total and by dimension   19.138781    4.653622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.635815  see above
  kinetic energy EKIN   =        15.410853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224962 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.1907: real time      0.2351
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135920.99 KBytes
  max/ min on nodes  :       7031.07       4337.07

    ORTHCH:  cpu time      0.2378: real time      0.2393
     LOOP+:  cpu time     11.4540: real time     11.6257


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.8831: real time      2.9047
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0095: real time      3.0323

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4226592E-01  (-0.3282282E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1646973 magnetization 

  free energy =  -0.179759356550E+04  energy without entropy=  -0.179757459503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0241: real time      1.0321
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2481512E-02  (-0.2415263E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1526215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3852
  0.3852

  free energy =  -0.179759604701E+04  energy without entropy=  -0.179758071923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2415
  RMM-DIIS:  cpu time      1.2535: real time      1.2631
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6621: real time      1.6874

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4573933E-03  (-0.5589720E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1705048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3688
  0.5726  0.1650

  free energy =  -0.179759650441E+04  energy without entropy=  -0.179757573421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0801
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.9054: real time      0.9156
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2823: real time      1.2949

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.8154127E-04  (-0.6448046E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1705048 magnetization 

  free energy =  -0.179759642286E+04  energy without entropy=  -0.179757824700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5870
    FORCOR:  cpu time      0.1571: real time      0.1579
    FORHAR:  cpu time      0.0759: real time      0.0761
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59642286 eV

  energy  without entropy=    -1797.57824700  energy(sigma->0) =    -1797.58733493
 
 d Force =-0.3995044E-01[-0.106E+00, 0.263E-01]  d Energy =-0.3939250E-01-0.558E-03
 d Force = 0.1397435E+01[ 0.112E+01, 0.168E+01]  d Ewald  = 0.1397635E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.390263    1.126311
  FORCE total and by dimension   19.508287    5.320846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.596423  see above
  kinetic energy EKIN   =        15.371707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224716 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.2072: real time      0.2146
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135923.20 KBytes
  max/ min on nodes  :       7031.23       4333.84

    ORTHCH:  cpu time      0.2211: real time      0.2228
     LOOP+:  cpu time      8.8311: real time      8.9336


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7396: real time      2.7614
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8636: real time      2.8863

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4510929E-01  (-0.3523468E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1622562 magnetization 

  free energy =  -0.179755139512E+04  energy without entropy=  -0.179753351205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0202: real time      1.0280
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2463519E-02  (-0.2472740E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1706641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  0.4133

  free energy =  -0.179755385863E+04  energy without entropy=  -0.179753371609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2262: real time      0.2279
  RMM-DIIS:  cpu time      1.2063: real time      1.2174
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0528: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6148: real time      1.6289

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5048688E-03  (-0.5051224E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1576090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3192
  0.4727  0.1657

  free energy =  -0.179755436350E+04  energy without entropy=  -0.179753812951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0969
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2836: real time      0.2865
  RMM-DIIS:  cpu time      1.0532: real time      1.0628
    ORTHCH:  cpu time      0.0686: real time      0.0691
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4991: real time      1.5303

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) : 0.5347623E-04  (-0.6585818E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1576090 magnetization 

  free energy =  -0.179755431003E+04  energy without entropy=  -0.179753601514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0695: real time      0.0700
    FORLOC:  cpu time      0.0492: real time      0.0494
    FORNL :  cpu time      0.7616: real time      0.7668
    FORCOR:  cpu time      0.1191: real time      0.1197
    FORHAR:  cpu time      0.0595: real time      0.0598
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.55431003 eV

  energy  without entropy=    -1797.53601514  energy(sigma->0) =    -1797.54516258
 
 d Force =-0.4266057E-01[-0.107E+00, 0.215E-01]  d Energy =-0.4211284E-01-0.548E-03
 d Force = 0.1223870E+01[ 0.953E+00, 0.150E+01]  d Ewald  = 0.1224029E+01-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0844


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.898425    1.146297
  FORCE total and by dimension   19.854452    5.814873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.554310  see above
  kinetic energy EKIN   =        15.329792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224518 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.2114: real time      0.2192
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135927.67 KBytes
  max/ min on nodes  :       7032.12       4334.87

    ORTHCH:  cpu time      0.2562: real time      0.2580
     LOOP+:  cpu time      9.0532: real time      9.1538


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0638
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.0208: real time      3.0437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.1580: real time      3.1821

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3772941E-01  (-0.1987417E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1671275 magnetization 

  free energy =  -0.179751663409E+04  energy without entropy=  -0.179749835423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2375: real time      0.2391
  RMM-DIIS:  cpu time      1.0419: real time      1.0494
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4636: real time      1.4741

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2131013E-02  (-0.2465587E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1646508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.5869

  free energy =  -0.179751876511E+04  energy without entropy=  -0.179750096743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2337
  RMM-DIIS:  cpu time      1.2179: real time      1.2293
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6351: real time      1.6498

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5319716E-03  (-0.5548559E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1684011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4392
  0.4392  0.4392

  free energy =  -0.179751929708E+04  energy without entropy=  -0.179750035147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      0.8650: real time      0.8716
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2345

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1835952E-04  (-0.6122225E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1684011 magnetization 

  free energy =  -0.179751931544E+04  energy without entropy=  -0.179750199810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0500
    FORLOC:  cpu time      0.0387: real time      0.0389
    FORNL :  cpu time      0.5847: real time      0.5882
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0108: real time      0.0108
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.51931544 eV

  energy  without entropy=    -1797.50199810  energy(sigma->0) =    -1797.51065677
 
 d Force =-0.3553108E-01[-0.980E-01, 0.269E-01]  d Energy =-0.3499459E-01-0.536E-03
 d Force = 0.1089229E+01[ 0.828E+00, 0.135E+01]  d Ewald  = 0.1089361E+01-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0942


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.199647    1.163001
  FORCE total and by dimension   20.143770    6.101334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.519315  see above
  kinetic energy EKIN   =        15.294866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224449 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.2055: real time      0.2134
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135933.45 KBytes
  max/ min on nodes  :       7030.56       4334.93

    ORTHCH:  cpu time      0.2473: real time      0.2489
     LOOP+:  cpu time      8.8970: real time      8.9963


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7956: real time      2.8167
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9438

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2302926E-01  (-0.2719761E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1631126 magnetization 

  free energy =  -0.179749626782E+04  energy without entropy=  -0.179747916329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.1069: real time      1.1152
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5203: real time      1.5313

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2173905E-02  (-0.2581431E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1706628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715

  free energy =  -0.179749844172E+04  energy without entropy=  -0.179747950449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2302
  RMM-DIIS:  cpu time      1.1917: real time      1.2021
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6384

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.6058637E-03  (-0.5183509E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1559854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3787
  0.5631  0.1944

  free energy =  -0.179749904758E+04  energy without entropy=  -0.179748457197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.9150: real time      0.9226
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3256: real time      1.3361

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) : 0.1765351E-03  (-0.7460189E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1661774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.7998  0.7998  0.1853

  free energy =  -0.179749887105E+04  energy without entropy=  -0.179748130428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2300
  RMM-DIIS:  cpu time      0.7613: real time      0.7732
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1186: real time      1.1334

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.5431481E-04  (-0.3612023E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1661774 magnetization 

  free energy =  -0.179749881673E+04  energy without entropy=  -0.179748112234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5859
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.49881673 eV

  energy  without entropy=    -1797.48112234  energy(sigma->0) =    -1797.48996954
 
 d Force =-0.2088548E-01[-0.824E-01, 0.406E-01]  d Energy =-0.2049870E-01-0.387E-03
 d Force = 0.9885970E+00[ 0.736E+00, 0.124E+01]  d Ewald  = 0.9887099E+00-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1098


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.267771    1.174341
  FORCE total and by dimension   20.340188    6.151502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.498817  see above
  kinetic energy EKIN   =        15.274362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224455 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1974: real time      0.2095
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135937.63 KBytes
  max/ min on nodes  :       7031.70       4333.75

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.8955: real time      9.9921


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0113
     EDDAV:  cpu time      2.9652: real time      2.9872
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0921: real time      3.1151

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4411480E-02  (-0.2350739E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1684853 magnetization 

  free energy =  -0.179749445957E+04  energy without entropy=  -0.179747701121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2304: real time      0.2323
  RMM-DIIS:  cpu time      1.0446: real time      1.0538
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4582: real time      1.4705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2353857E-02  (-0.2583322E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1563597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4659
  0.4659

  free energy =  -0.179749681343E+04  energy without entropy=  -0.179748283515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2346: real time      0.2362
  RMM-DIIS:  cpu time      1.2163: real time      1.2264
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6306: real time      1.6436

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5433685E-03  (-0.5667949E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1768052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3876
  0.5936  0.1816

  free energy =  -0.179749735679E+04  energy without entropy=  -0.179747721964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2320: real time      0.2339
  RMM-DIIS:  cpu time      0.8892: real time      0.8961
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3040: real time      1.3140

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) : 0.2308113E-03  (-0.6802405E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1643183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5428
  0.7269  0.7269  0.1747

  free energy =  -0.179749712598E+04  energy without entropy=  -0.179748061473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.7331: real time      0.7388
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0917: real time      1.0998

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) : 0.4042580E-04  (-0.3046496E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1643183 magnetization 

  free energy =  -0.179749708556E+04  energy without entropy=  -0.179748037541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5825: real time      0.5861
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.49708556 eV

  energy  without entropy=    -1797.48037541  energy(sigma->0) =    -1797.48873048
 
 d Force =-0.2186936E-02[-0.636E-01, 0.592E-01]  d Energy =-0.1731178E-02-0.456E-03
 d Force = 0.9154154E+00[ 0.669E+00, 0.116E+01]  d Ewald  = 0.9155118E+00-0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.110672    1.180316
  FORCE total and by dimension   20.443674    5.970145
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.497086  see above
  kinetic energy EKIN   =        15.272338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.224748 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1899: real time      0.2313
    FEWALD:  cpu time      0.0118: real time      0.0118

 real space projection operators:
  total allocation   :     135941.29 KBytes
  max/ min on nodes  :       7032.25       4334.41

    ORTHCH:  cpu time      0.2501: real time      0.2519
     LOOP+:  cpu time      9.9488: real time     10.0681


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9183: real time      2.9402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0439: real time      3.0668

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1461351E-01  (-0.3401186E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1604156 magnetization 

  free energy =  -0.179751173949E+04  energy without entropy=  -0.179749645186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0238: real time      1.0316
    ORTHCH:  cpu time      0.0568: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2427349E-02  (-0.2493995E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1735631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4396
  0.4396

  free energy =  -0.179751416684E+04  energy without entropy=  -0.179749536859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.7572: real time      1.7699
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1745: real time      2.1899

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5214220E-03  (-0.5639856E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1555107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4144
  0.6355  0.1932

  free energy =  -0.179751468826E+04  energy without entropy=  -0.179750144617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0806
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2911: real time      0.2942
  RMM-DIIS:  cpu time      1.0535: real time      1.0627
    ORTHCH:  cpu time      0.0657: real time      0.0662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0672: real time      0.0677
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5728: real time      1.5876

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) : 0.1536031E-03  (-0.6604418E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1640901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.8505  0.8505  0.1943

  free energy =  -0.179751453466E+04  energy without entropy=  -0.179749865833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0645
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2706: real time      0.2726
  RMM-DIIS:  cpu time      0.8240: real time      0.8305
    ORTHCH:  cpu time      0.0611: real time      0.0617
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2444

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) : 0.1473569E-04  (-0.3184130E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1640901 magnetization 

  free energy =  -0.179751451992E+04  energy without entropy=  -0.179749843402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0622: real time      0.0627
    FORLOC:  cpu time      0.0447: real time      0.0453
    FORNL :  cpu time      0.6668: real time      0.6708
    FORCOR:  cpu time      0.1127: real time      0.1133
    FORHAR:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.51451992 eV

  energy  without entropy=    -1797.49843402  energy(sigma->0) =    -1797.50647697
 
 d Force = 0.1707140E-01[-0.452E-01, 0.793E-01]  d Energy = 0.1743437E-01-0.363E-03
 d Force = 0.8595408E+00[ 0.616E+00, 0.110E+01]  d Ewald  = 0.8596028E+00-0.620E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.748838    1.181438
  FORCE total and by dimension   20.463101    5.573458
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.514520  see above
  kinetic energy EKIN   =        15.289380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.225140 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2026: real time      0.2111
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135939.91 KBytes
  max/ min on nodes  :       7028.69       4332.95

    ORTHCH:  cpu time      0.2416: real time      0.2432
     LOOP+:  cpu time     10.9592: real time     11.0524


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9669: real time      2.9906
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0977: real time      3.1224

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3159764E-01  (-0.3906080E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1630075 magnetization 

  free energy =  -0.179754613230E+04  energy without entropy=  -0.179753108085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0335: real time      1.0416
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4508: real time      1.4617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2399423E-02  (-0.2484098E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1562176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5302
  0.5302

  free energy =  -0.179754853172E+04  energy without entropy=  -0.179753553933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      1.2253: real time      1.2349
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6381: real time      1.6506

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5593434E-03  (-0.5619426E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1683882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3829
  0.5641  0.2017

  free energy =  -0.179754909107E+04  energy without entropy=  -0.179753237627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      0.9318: real time      0.9388
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2899: real time      1.2996

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) : 0.6210202E-04  (-0.6407485E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1683882 magnetization 

  free energy =  -0.179754902896E+04  energy without entropy=  -0.179753450988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5889
    FORCOR:  cpu time      0.1106: real time      0.1114
    FORHAR:  cpu time      0.0519: real time      0.0906
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54902896 eV

  energy  without entropy=    -1797.53450988  energy(sigma->0) =    -1797.54176942
 
 d Force = 0.3404265E-01[-0.294E-01, 0.975E-01]  d Energy = 0.3450904E-01-0.466E-03
 d Force = 0.8143821E+00[ 0.572E+00, 0.106E+01]  d Ewald  = 0.8143846E+00-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.226322    1.179735
  FORCE total and by dimension   20.433603    4.999650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.549029  see above
  kinetic energy EKIN   =        15.323290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.225739 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   397.021
 mean temperature <T/S>/<1/S>  :   397.021

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1932: real time      0.2414
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.02 KBytes
  max/ min on nodes  :       7027.36       4334.16

    ORTHCH:  cpu time      0.2227: real time      0.2242
     LOOP+:  cpu time      8.8325: real time      8.9886


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8873: real time      2.9135
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0119: real time      3.0389

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4568159E-01  (-0.3268472E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1549458 magnetization 

  free energy =  -0.179759477265E+04  energy without entropy=  -0.179758209206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0360: real time      1.0444
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4722: real time      1.4834

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962632E-02  (-0.2130443E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1633834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4269
  0.4269

  free energy =  -0.179759673529E+04  energy without entropy=  -0.179758177920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2093: real time      1.2187
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6209: real time      1.6332

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4242814E-03  (-0.4655199E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1535318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3225
  0.3959  0.2491

  free energy =  -0.179759715957E+04  energy without entropy=  -0.179758536226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      0.8424: real time      0.8488
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2043: real time      1.2133

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) : 0.3248301E-04  (-0.5395928E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1535318 magnetization 

  free energy =  -0.179759712708E+04  energy without entropy=  -0.179758379949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5877
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59712708 eV

  energy  without entropy=    -1797.58379949  energy(sigma->0) =    -1797.59046329
 
 d Force = 0.4762326E-01[-0.170E-01, 0.112E+00]  d Energy = 0.4809812E-01-0.475E-03
 d Force = 0.7740664E+00[ 0.532E+00, 0.102E+01]  d Ewald  = 0.7739960E+00 0.704E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.595847    1.176282
  FORCE total and by dimension   20.373799    4.294217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.597127  see above
  kinetic energy EKIN   =        15.370731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.226396 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1848: real time      0.2424
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.08 KBytes
  max/ min on nodes  :       7027.12       4334.40

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6484: real time      8.7761


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7546: real time      2.7779
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8806: real time      2.9049

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5563456E-01  (-0.2163410E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1550735 magnetization 

  free energy =  -0.179765279412E+04  energy without entropy=  -0.179764066888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0784
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0578: real time      1.0655
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4894: real time      1.4999

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2133346E-02  (-0.2456122E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1487686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.5565

  free energy =  -0.179765492747E+04  energy without entropy=  -0.179764486032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3354: real time      0.3375
  RMM-DIIS:  cpu time      2.6310: real time      2.6441
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1461: real time      3.1624

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5187733E-03  (-0.5708201E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1589760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3730
  0.4823  0.2638

  free energy =  -0.179765544624E+04  energy without entropy=  -0.179764225616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2257: real time      0.2276
  RMM-DIIS:  cpu time      0.8605: real time      0.8704
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2137: real time      1.2264

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) : 0.6479098E-04  (-0.6234594E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1589760 magnetization 

  free energy =  -0.179765538145E+04  energy without entropy=  -0.179764404508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7066: real time      0.7122
    FORCOR:  cpu time      0.1254: real time      0.1259
    FORHAR:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.65538145 eV

  energy  without entropy=    -1797.64404508  energy(sigma->0) =    -1797.64971327
 
 d Force = 0.5786761E-01[-0.749E-02, 0.123E+00]  d Energy = 0.5825437E-01-0.387E-03
 d Force = 0.7383921E+00[ 0.496E+00, 0.981E+00]  d Ewald  = 0.7382419E+00 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0951


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.204426    1.172354
  FORCE total and by dimension   20.305765    3.987137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.655381  see above
  kinetic energy EKIN   =        15.428435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.226947 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2116: real time      0.2480
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135955.07 KBytes
  max/ min on nodes  :       7028.24       4334.95

    ORTHCH:  cpu time      0.2688: real time      0.2711
     LOOP+:  cpu time     10.3190: real time     10.4426


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0646
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      3.0492: real time      3.0756
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1867: real time      3.2143

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6273410E-01  (-0.3501768E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1453836 magnetization 

  free energy =  -0.179771818035E+04  energy without entropy=  -0.179770906568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2411: real time      0.2430
  RMM-DIIS:  cpu time      1.0593: real time      1.0684
    ORTHCH:  cpu time      0.0600: real time      0.0605
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4926: real time      1.5052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2402820E-02  (-0.2658278E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1498023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.179772058317E+04  energy without entropy=  -0.179771051570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2333: real time      0.2350
  RMM-DIIS:  cpu time      1.2024: real time      1.2134
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6193: real time      1.6335

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4515034E-03  (-0.5055100E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1463106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4446
  0.4446  0.4446

  free energy =  -0.179772103467E+04  energy without entropy=  -0.179771222760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0869
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      0.9266: real time      0.9347
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3110: real time      1.3219

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.1491135E-04  (-0.6594257E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1463106 magnetization 

  free energy =  -0.179772104958E+04  energy without entropy=  -0.179771138552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5855: real time      0.5895
    FORCOR:  cpu time      0.1037: real time      0.1042
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.72104958 eV

  energy  without entropy=    -1797.71138552  energy(sigma->0) =    -1797.71621755
 
 d Force = 0.6552106E-01[-0.354E-03, 0.131E+00]  d Energy = 0.6566813E-01-0.147E-03
 d Force = 0.7073004E+00[ 0.463E+00, 0.951E+00]  d Ewald  = 0.7070777E+00 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.262372    1.168487
  FORCE total and by dimension   20.238792    4.040489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.721050  see above
  kinetic energy EKIN   =        15.493834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.227215 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1847: real time      0.2270
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135953.53 KBytes
  max/ min on nodes  :       7027.81       4336.39

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.9516: real time      9.0709


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8654: real time      2.9016
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0135: real time      0.0135
    --------------------------------------------
      LOOP:  cpu time      3.0024: real time      3.0395

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6897573E-01  (-0.3553227E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1433920 magnetization 

  free energy =  -0.179779001040E+04  energy without entropy=  -0.179778250327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.0321: real time      1.0401
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0534: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4500: real time      1.4611

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2453341E-02  (-0.3187512E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1411997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036

  free energy =  -0.179779246374E+04  energy without entropy=  -0.179778546915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.1610: real time      1.1740
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5703: real time      1.5861

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.4862939E-03  (-0.5568504E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1429352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690  0.6690

  free energy =  -0.179779295003E+04  energy without entropy=  -0.179778538130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      0.9523: real time      0.9599
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3121: real time      1.3223

 eigenvalue-minimisations  :  1357
 total energy-change (2. order) : 0.1798013E-05  (-0.8089509E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1429352 magnetization 

  free energy =  -0.179779294823E+04  energy without entropy=  -0.179778603962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5854
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.79294823 eV

  energy  without entropy=    -1797.78603962  energy(sigma->0) =    -1797.78949393
 
 d Force = 0.7176415E-01[ 0.597E-02, 0.138E+00]  d Energy = 0.7189865E-01-0.135E-03
 d Force = 0.6839155E+00[ 0.438E+00, 0.930E+00]  d Ewald  = 0.6836274E+00 0.288E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.344228    1.164504
  FORCE total and by dimension   20.169809    4.005401
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.792948  see above
  kinetic energy EKIN   =        15.565513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.227435 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1917: real time      0.1993
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135964.74 KBytes
  max/ min on nodes  :       7028.20       4337.87

    ORTHCH:  cpu time      0.2220: real time      0.2235
     LOOP+:  cpu time      8.6787: real time      8.7885


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8035: real time      2.8253
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9280: real time      2.9508

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7479074E-01  (-0.3599749E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1331174 magnetization 

  free energy =  -0.179786774077E+04  energy without entropy=  -0.179786271672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0201: real time      1.0288
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2314177E-02  (-0.3058015E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1330343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

  free energy =  -0.179787005495E+04  energy without entropy=  -0.179786575977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1983: real time      1.2095
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6068: real time      1.6207

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.5019105E-03  (-0.5602896E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1358144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358  0.6358

  free energy =  -0.179787055686E+04  energy without entropy=  -0.179786559848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.9043: real time      0.9119
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2654: real time      1.2755

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.7001152E-05  (-0.6932989E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1358144 magnetization 

  free energy =  -0.179787054986E+04  energy without entropy=  -0.179786594166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5875: real time      0.5918
    FORCOR:  cpu time      0.1049: real time      0.1053
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.87054986 eV

  energy  without entropy=    -1797.86594166  energy(sigma->0) =    -1797.86824576
 
 d Force = 0.7755155E-01[ 0.119E-01, 0.143E+00]  d Energy = 0.7760162E-01-0.501E-04
 d Force = 0.6693096E+00[ 0.421E+00, 0.918E+00]  d Ewald  = 0.6689904E+00 0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.475673    1.159690
  FORCE total and by dimension   20.086415    3.882314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.870550  see above
  kinetic energy EKIN   =        15.642979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.227571 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1904: real time      0.1976
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135950.50 KBytes
  max/ min on nodes  :       7026.24       4339.30

    ORTHCH:  cpu time      0.2233: real time      0.2248
     LOOP+:  cpu time      8.5803: real time      8.6581


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7750: real time      2.7987
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8978: real time      2.9223

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7982328E-01  (-0.3374921E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1291100 magnetization 

  free energy =  -0.179795038014E+04  energy without entropy=  -0.179794775071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2276
  RMM-DIIS:  cpu time      1.0914: real time      1.1003
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4983: real time      1.5107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2613282E-02  (-0.3368820E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1272443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046

  free energy =  -0.179795299342E+04  energy without entropy=  -0.179795073225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2272: real time      0.2290
  RMM-DIIS:  cpu time      1.3049: real time      1.3168
    ORTHCH:  cpu time      0.0649: real time      0.0655
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0697: real time      0.0702
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7427: real time      1.7580

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.6508275E-03  (-0.7198127E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1275877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  0.7361  0.7361

  free energy =  -0.179795364425E+04  energy without entropy=  -0.179795122512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2794: real time      0.2816
  RMM-DIIS:  cpu time      1.1784: real time      1.1894
    ORTHCH:  cpu time      0.0797: real time      0.0804
       DOS:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6390

 eigenvalue-minimisations  :  1429
 total energy-change (2. order) : 0.3205963E-04  (-0.8274461E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1275877 magnetization 

  free energy =  -0.179795361219E+04  energy without entropy=  -0.179795123627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0830: real time      0.0839
    FORLOC:  cpu time      0.0524: real time      0.0526
    FORNL :  cpu time      0.8133: real time      0.8204
    FORCOR:  cpu time      0.1276: real time      0.1286
    FORHAR:  cpu time      0.0656: real time      0.0659
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.95361219 eV

  energy  without entropy=    -1797.95123627  energy(sigma->0) =    -1797.95242423
 
 d Force = 0.8301806E-01[ 0.176E-01, 0.148E+00]  d Energy = 0.8306233E-01-0.443E-04
 d Force = 0.6644511E+00[ 0.412E+00, 0.917E+00]  d Ewald  = 0.6641210E+00 0.330E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0898


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.549516    1.152632
  FORCE total and by dimension   19.964169    3.678041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.953612  see above
  kinetic energy EKIN   =        15.725860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.227752 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2150: real time      0.2726
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135949.58 KBytes
  max/ min on nodes  :       7025.74       4340.12

    ORTHCH:  cpu time      0.2827: real time      0.2854
     LOOP+:  cpu time      9.5281: real time      9.6713


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time      3.2677: real time      3.2969
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0715: real time      0.0719
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.4270: real time      3.4575

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8432770E-01  (-0.4120195E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1191417 magnetization 

  free energy =  -0.179803797195E+04  energy without entropy=  -0.179803708374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0670
    SETDIJ:  cpu time      0.0156: real time      0.0156
    EDDIAG:  cpu time      0.2890: real time      0.2919
  RMM-DIIS:  cpu time      1.2829: real time      1.3140
    ORTHCH:  cpu time      0.0676: real time      0.0681
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8007: real time      1.8365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2515203E-02  (-0.3128054E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1201559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7217
  0.7217

  free energy =  -0.179804048715E+04  energy without entropy=  -0.179803982020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0672
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.2960: real time      0.2987
  RMM-DIIS:  cpu time      1.5678: real time      1.5813
    ORTHCH:  cpu time      0.0658: real time      0.0663
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0708: real time      0.0712
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0871: real time      2.1053

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5870963E-03  (-0.6241451E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1209789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  0.7974  0.7974

  free energy =  -0.179804107425E+04  energy without entropy=  -0.179804037672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0670
    SETDIJ:  cpu time      0.0158: real time      0.0159
    EDDIAG:  cpu time      0.2843: real time      0.2869
  RMM-DIIS:  cpu time      1.2014: real time      1.2141
    ORTHCH:  cpu time      0.0676: real time      0.0684
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6382: real time      1.6555

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) : 0.2178259E-04  (-0.8053549E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1209789 magnetization 

  free energy =  -0.179804105247E+04  energy without entropy=  -0.179804033250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0755: real time      0.0761
    FORLOC:  cpu time      0.0522: real time      0.0524
    FORNL :  cpu time      0.7502: real time      0.7564
    FORCOR:  cpu time      0.1272: real time      0.1278
    FORHAR:  cpu time      0.0659: real time      0.0666
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.04105247 eV

  energy  without entropy=    -1798.04033250  energy(sigma->0) =    -1798.04069248
 
 d Force = 0.8744723E-01[ 0.219E-01, 0.153E+00]  d Energy = 0.8744028E-01 0.695E-05
 d Force = 0.6677060E+00[ 0.409E+00, 0.927E+00]  d Ewald  = 0.6673822E+00 0.324E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0884


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.560492    1.143081
  FORCE total and by dimension   19.798741    3.678776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.041052  see above
  kinetic energy EKIN   =        15.813096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.227956 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2164: real time      0.2626
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135962.05 KBytes
  max/ min on nodes  :       7025.68       4340.86

    ORTHCH:  cpu time      0.2763: real time      0.2782
     LOOP+:  cpu time     10.6652: real time     10.8496


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time      2.9730: real time      2.9979
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1151: real time      3.1411

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.8631155E-01  (-0.4431002E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1158126 magnetization 

  free energy =  -0.179812738579E+04  energy without entropy=  -0.179812727381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0665
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2445: real time      0.2465
  RMM-DIIS:  cpu time      1.1029: real time      1.1164
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0550: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5378: real time      1.5589

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2549352E-02  (-0.2968432E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1151059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.6988

  free energy =  -0.179812993515E+04  energy without entropy=  -0.179812984670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2380: real time      0.2397
  RMM-DIIS:  cpu time      1.2228: real time      1.2329
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6606

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.5607581E-03  (-0.5900997E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1147770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  0.7625  0.7625

  free energy =  -0.179813049590E+04  energy without entropy=  -0.179813040684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.9481: real time      0.9557
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3364: real time      1.3464

 eigenvalue-minimisations  :  1359
 total energy-change (2. order) : 0.5551083E-05  (-0.7980510E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1147770 magnetization 

  free energy =  -0.179813049035E+04  energy without entropy=  -0.179813039662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5865: real time      0.5911
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13049035 eV

  energy  without entropy=    -1798.13039662  energy(sigma->0) =    -1798.13044348
 
 d Force = 0.8943542E-01[ 0.233E-01, 0.156E+00]  d Energy = 0.8943789E-01-0.246E-05
 d Force = 0.6763830E+00[ 0.410E+00, 0.943E+00]  d Ewald  = 0.6760866E+00 0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.512057    1.130573
  FORCE total and by dimension   19.582100    3.687043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.130490  see above
  kinetic energy EKIN   =        15.902223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.228268 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1877: real time      0.2471
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.38 KBytes
  max/ min on nodes  :       7025.70       4342.04

    ORTHCH:  cpu time      0.2266: real time      0.2280
     LOOP+:  cpu time      8.9870: real time      9.1525


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7403: real time      2.7612
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8646: real time      2.8864

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8458848E-01  (-0.3878641E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1078187 magnetization 

  free energy =  -0.179821508438E+04  energy without entropy=  -0.179821508020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0791: real time      1.0879
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4903: real time      1.5019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2340599E-02  (-0.2573653E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1094846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6385
  0.6385

  free energy =  -0.179821742498E+04  energy without entropy=  -0.179821742077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0635
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.2028: real time      1.2124
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6299

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4971825E-03  (-0.5216505E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1100262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6893
  0.6893  0.6893

  free energy =  -0.179821792216E+04  energy without entropy=  -0.179821791774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2306: real time      0.2325
  RMM-DIIS:  cpu time      0.9050: real time      0.9119
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2648: real time      1.2745

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.7147370E-05  (-0.6601649E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1100262 magnetization 

  free energy =  -0.179821792931E+04  energy without entropy=  -0.179821792475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1162: real time      0.1167
    FORHAR:  cpu time      0.0554: real time      0.0555
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.21792931 eV

  energy  without entropy=    -1798.21792475  energy(sigma->0) =    -1798.21792703
 
 d Force = 0.8731236E-01[ 0.201E-01, 0.155E+00]  d Energy = 0.8743896E-01-0.127E-03
 d Force = 0.6872610E+00[ 0.411E+00, 0.964E+00]  d Ewald  = 0.6869891E+00 0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.403604    1.116257
  FORCE total and by dimension   19.334146    3.569185
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.217929  see above
  kinetic energy EKIN   =        15.989155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.228774 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1910: real time      0.1989
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.01 KBytes
  max/ min on nodes  :       7026.74       4340.48

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5963: real time      8.6945


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8092: real time      2.8315
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9346: real time      2.9578

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7713948E-01  (-0.3032912E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1045328 magnetization 

  free energy =  -0.179829506165E+04  energy without entropy=  -0.179829506158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0952
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.0183: real time      1.0270
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4675: real time      1.4792

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2406639E-02  (-0.2702066E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1047919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.179829746828E+04  energy without entropy=  -0.179829746820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2389: real time      1.2681
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6488: real time      1.6808

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.6277678E-03  (-0.6562812E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1048300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  0.7491  0.7491

  free energy =  -0.179829809605E+04  energy without entropy=  -0.179829809596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.9919: real time      0.9997
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3486: real time      1.3588

 eigenvalue-minimisations  :  1372
 total energy-change (2. order) : 0.4597168E-05  (-0.7482100E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1048300 magnetization 

  free energy =  -0.179829809146E+04  energy without entropy=  -0.179829809136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5841
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.29809146 eV

  energy  without entropy=    -1798.29809136  energy(sigma->0) =    -1798.29809141
 
 d Force = 0.7999104E-01[ 0.117E-01, 0.148E+00]  d Energy = 0.8016215E-01-0.171E-03
 d Force = 0.6976238E+00[ 0.410E+00, 0.985E+00]  d Ewald  = 0.6973699E+00 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.243545    1.100797
  FORCE total and by dimension   19.066356    3.333142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.298091  see above
  kinetic energy EKIN   =        16.068723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.229369 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   406.222
 mean temperature <T/S>/<1/S>  :   406.222

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2146: real time      0.2285
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135955.85 KBytes
  max/ min on nodes  :       7025.24       4339.14

    ORTHCH:  cpu time      0.7489: real time      0.7527
     LOOP+:  cpu time      9.2891: real time      9.3936


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.0590: real time      3.0842
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1893: real time      3.2154

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6403883E-01  (-0.3189293E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0987918 magnetization 

  free energy =  -0.179836213489E+04  energy without entropy=  -0.179836213489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2410: real time      0.2426
  RMM-DIIS:  cpu time      1.0547: real time      1.0630
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4850: real time      1.4961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2530233E-02  (-0.2755954E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1000797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853

  free energy =  -0.179836466512E+04  energy without entropy=  -0.179836466512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.2492: real time      1.2640
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6828

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6418977E-03  (-0.6608996E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1005110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.7090  0.7090

  free energy =  -0.179836530702E+04  energy without entropy=  -0.179836530702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.9332: real time      0.9403
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2939: real time      1.3035

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.2102364E-04  (-0.7503062E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1005110 magnetization 

  free energy =  -0.179836532804E+04  energy without entropy=  -0.179836532804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5878: real time      0.5914
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.36532804 eV

  energy  without entropy=    -1798.36532804  energy(sigma->0) =    -1798.36532804
 
 d Force = 0.6698875E-01[-0.254E-02, 0.137E+00]  d Energy = 0.6723659E-01-0.248E-03
 d Force = 0.7057520E+00[ 0.406E+00, 0.101E+01]  d Ewald  = 0.7055052E+00 0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.040747    1.085844
  FORCE total and by dimension   18.807369    2.994146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.365328  see above
  kinetic energy EKIN   =        16.135297
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.230031 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1902: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135957.20 KBytes
  max/ min on nodes  :       7024.59       4337.70

    ORTHCH:  cpu time      0.2843: real time      0.2862
     LOOP+:  cpu time      9.0441: real time      9.1312


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8308: real time      2.8528
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9553: real time      2.9783

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4572132E-01  (-0.4053608E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0962381 magnetization 

  free energy =  -0.179841102834E+04  energy without entropy=  -0.179841102834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0294: real time      1.0372
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2457471E-02  (-0.2577789E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0962527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6642
  0.6642

  free energy =  -0.179841348581E+04  energy without entropy=  -0.179841348581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2314
  RMM-DIIS:  cpu time      1.2057: real time      1.2160
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6168: real time      1.6304

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5282261E-03  (-0.5462490E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0962035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618  0.6618

  free energy =  -0.179841401404E+04  energy without entropy=  -0.179841401404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0791
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.9263: real time      0.9338
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2882: real time      1.3122

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3094881E-04  (-0.6759214E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0962035 magnetization 

  free energy =  -0.179841404498E+04  energy without entropy=  -0.179841404498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5863
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41404498 eV

  energy  without entropy=    -1798.41404498  energy(sigma->0) =    -1798.41404498
 
 d Force = 0.4845924E-01[-0.221E-01, 0.119E+00]  d Energy = 0.4871694E-01-0.258E-03
 d Force = 0.7125614E+00[ 0.402E+00, 0.102E+01]  d Ewald  = 0.7123056E+00 0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.806371    1.072773
  FORCE total and by dimension   18.580977    2.761064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.414045  see above
  kinetic energy EKIN   =        16.183399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.230646 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1917: real time      0.2018
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.85 KBytes
  max/ min on nodes  :       7023.36       4337.21

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.6501: real time      8.7429


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8854: real time      2.9077
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0100: real time      3.0331

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2274902E-01  (-0.3307145E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0911318 magnetization 

  free energy =  -0.179843676305E+04  energy without entropy=  -0.179843676305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.0200: real time      1.0278
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2273918E-02  (-0.2430534E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0923963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.179843903697E+04  energy without entropy=  -0.179843903697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2319
  RMM-DIIS:  cpu time      1.2993: real time      1.3099
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0595: real time      0.0599
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7214: real time      1.7359

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4854497E-03  (-0.5045957E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0928955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513  0.6513

  free energy =  -0.179843952242E+04  energy without entropy=  -0.179843952242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2539: real time      0.2559
  RMM-DIIS:  cpu time      0.9212: real time      0.9288
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3093: real time      1.3198

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.1590379E-04  (-0.5903752E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0928955 magnetization 

  free energy =  -0.179843953832E+04  energy without entropy=  -0.179843953832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0410: real time      0.0411
    FORNL :  cpu time      0.6457: real time      0.6646
    FORCOR:  cpu time      0.1066: real time      0.1072
    FORHAR:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43953832 eV

  energy  without entropy=    -1798.43953832  energy(sigma->0) =    -1798.43953832
 
 d Force = 0.2531720E-01[-0.460E-01, 0.966E-01]  d Energy = 0.2549334E-01-0.176E-03
 d Force = 0.7212742E+00[ 0.400E+00, 0.104E+01]  d Ewald  = 0.7210003E+00 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.549482    1.062999
  FORCE total and by dimension   18.411674    2.806267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.439538  see above
  kinetic energy EKIN   =        16.208463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231076 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1875: real time      0.2315
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135957.23 KBytes
  max/ min on nodes  :       7020.22       4338.75

    ORTHCH:  cpu time      0.2316: real time      0.2335
     LOOP+:  cpu time      8.9021: real time      9.0343


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8798: real time      2.9027
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0072: real time      3.0310

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3292667E-02  (-0.3247423E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0901185 magnetization 

  free energy =  -0.179843622975E+04  energy without entropy=  -0.179843622975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0367: real time      1.0454
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0529: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4520: real time      1.4642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2449880E-02  (-0.2686177E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0898104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.179843867963E+04  energy without entropy=  -0.179843867963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2254: real time      1.2354
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6645: real time      1.6772

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6050980E-03  (-0.6218273E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0896117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472  0.7472

  free energy =  -0.179843928473E+04  energy without entropy=  -0.179843928473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.9274: real time      0.9351
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2852: real time      1.2954

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) :-0.6594739E-05  (-0.7312915E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0896117 magnetization 

  free energy =  -0.179843929132E+04  energy without entropy=  -0.179843929132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5815: real time      0.5852
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43929132 eV

  energy  without entropy=    -1798.43929132  energy(sigma->0) =    -1798.43929132
 
 d Force =-0.4626753E-03[-0.716E-01, 0.707E-01]  d Energy =-0.2469977E-03-0.216E-03
 d Force = 0.7376311E+00[ 0.409E+00, 0.107E+01]  d Ewald  = 0.7373373E+00 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.606763    1.057174
  FORCE total and by dimension   18.310791    2.974867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.439291  see above
  kinetic energy EKIN   =        16.207870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231421 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1910: real time      0.1991
    FEWALD:  cpu time      0.0074: real time      0.0076

 real space projection operators:
  total allocation   :     135954.83 KBytes
  max/ min on nodes  :       7018.48       4336.83

    ORTHCH:  cpu time      0.2263: real time      0.2277
     LOOP+:  cpu time      8.7549: real time      8.8574


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8107: real time      2.8358
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9352: real time      2.9613

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2967654E-01  (-0.3297073E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0864744 magnetization 

  free energy =  -0.179840960819E+04  energy without entropy=  -0.179840960819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0665
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2938: real time      0.2956
  RMM-DIIS:  cpu time      1.0275: real time      1.0352
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5047: real time      1.5207

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2434494E-02  (-0.2688431E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0872330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.179841204268E+04  energy without entropy=  -0.179841204268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0823
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2158: real time      1.2256
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6503: real time      1.6629

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.6113325E-03  (-0.6234706E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0874801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  0.7900  0.7900

  free energy =  -0.179841265402E+04  energy without entropy=  -0.179841265402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.9426: real time      0.9499
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3016: real time      1.3114

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) :-0.9127434E-05  (-0.7664851E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0874801 magnetization 

  free energy =  -0.179841266314E+04  energy without entropy=  -0.179841266314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5849: real time      0.5888
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41266314 eV

  energy  without entropy=    -1798.41266314  energy(sigma->0) =    -1798.41266314
 
 d Force =-0.2679596E-01[-0.976E-01, 0.440E-01]  d Energy =-0.2662818E-01-0.168E-03
 d Force = 0.7685220E+00[ 0.434E+00, 0.110E+01]  d Ewald  = 0.7681954E+00 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.732274    1.055933
  FORCE total and by dimension   18.289304    3.082030
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.412663  see above
  kinetic energy EKIN   =        16.181082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231581 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1903: real time      0.1988
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.14 KBytes
  max/ min on nodes  :       7015.90       4338.64

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.7408: real time      8.8254


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8543: real time      2.8759
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9805: real time      3.0031

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5388912E-01  (-0.3057746E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0863127 magnetization 

  free energy =  -0.179835876490E+04  energy without entropy=  -0.179835876490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0620
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0272: real time      1.0353
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4429: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2150754E-02  (-0.2329182E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0858922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.179836091565E+04  energy without entropy=  -0.179836091565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.2623: real time      1.2722
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6715: real time      1.6844

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4796448E-03  (-0.4868887E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0856527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  0.7627  0.7627

  free energy =  -0.179836139530E+04  energy without entropy=  -0.179836139530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      0.8959: real time      0.9032
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2659

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1983659E-04  (-0.6478374E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0856527 magnetization 

  free energy =  -0.179836141513E+04  energy without entropy=  -0.179836141513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5844
    FORCOR:  cpu time      0.1044: real time      0.1049
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.36141513 eV

  energy  without entropy=    -1798.36141513  energy(sigma->0) =    -1798.36141513
 
 d Force =-0.5144188E-01[-0.121E+00, 0.181E-01]  d Energy =-0.5124801E-01-0.194E-03
 d Force = 0.8209662E+00[ 0.483E+00, 0.116E+01]  d Ewald  = 0.8206187E+00 0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.765115    1.058756
  FORCE total and by dimension   18.338185    3.115649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.361415  see above
  kinetic energy EKIN   =        16.129766
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231650 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1908: real time      0.1992
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135950.20 KBytes
  max/ min on nodes  :       7013.25       4341.00

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.6946: real time      8.7715


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8327: real time      2.8706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9574: real time      2.9962

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7442135E-01  (-0.2193140E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0845175 magnetization 

  free energy =  -0.179828697394E+04  energy without entropy=  -0.179828697394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1011
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.0548: real time      1.0634
    ORTHCH:  cpu time      0.0573: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5066: real time      1.5181

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916364E-02  (-0.2033303E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0848271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.179828889031E+04  energy without entropy=  -0.179828889031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0912
    SETDIJ:  cpu time      0.0114: real time      0.0117
    EDDIAG:  cpu time      0.2632: real time      0.2653
  RMM-DIIS:  cpu time      1.2183: real time      1.2279
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6937: real time      1.7071

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4608807E-03  (-0.4720065E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0848461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030  0.7030

  free energy =  -0.179828935119E+04  energy without entropy=  -0.179828935119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8573: real time      0.8646
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2254

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2416707E-04  (-0.5361925E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0848461 magnetization 

  free energy =  -0.179828937536E+04  energy without entropy=  -0.179828937536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5909
    FORCOR:  cpu time      0.1023: real time      0.1079
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.28937536 eV

  energy  without entropy=    -1798.28937536  energy(sigma->0) =    -1798.28937536
 
 d Force =-0.7230179E-01[-0.140E+00,-0.429E-02]  d Energy =-0.7203978E-01-0.262E-03
 d Force = 0.9002545E+00[ 0.560E+00, 0.124E+01]  d Ewald  = 0.8999052E+00 0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.715461    1.064871
  FORCE total and by dimension   18.444109    3.080966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.289375  see above
  kinetic energy EKIN   =        16.057680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231696 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1834: real time      0.2182
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135963.45 KBytes
  max/ min on nodes  :       7012.70       4340.64

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.7112: real time      8.8391


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8039: real time      2.8254
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9287: real time      2.9511

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.9045375E-01  (-0.3134000E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0851877 magnetization 

  free energy =  -0.179819889744E+04  energy without entropy=  -0.179819889744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0555: real time      1.0637
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4665: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2095882E-02  (-0.2198197E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0848901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.179820099332E+04  energy without entropy=  -0.179820099332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2316
  RMM-DIIS:  cpu time      1.2288: real time      1.2388
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6395: real time      1.6524

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4686636E-03  (-0.4785002E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0847764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637  0.6637

  free energy =  -0.179820146198E+04  energy without entropy=  -0.179820146198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2323
  RMM-DIIS:  cpu time      0.9066: real time      0.9139
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2652: real time      1.2754

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2853346E-04  (-0.5412456E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0847764 magnetization 

  free energy =  -0.179820149052E+04  energy without entropy=  -0.179820149052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5791: real time      0.5825
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0507: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.20149052 eV

  energy  without entropy=    -1798.20149052  energy(sigma->0) =    -1798.20149052
 
 d Force =-0.8810330E-01[-0.154E+00,-0.219E-01]  d Energy =-0.8788484E-01-0.218E-03
 d Force = 0.1009301E+01[ 0.669E+00, 0.135E+01]  d Ewald  = 0.1008961E+01 0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.592148    1.073069
  FORCE total and by dimension   18.586101    2.985939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.201491  see above
  kinetic energy EKIN   =        15.969838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231653 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1910: real time      0.1987
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135950.59 KBytes
  max/ min on nodes  :       7010.40       4337.29

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      8.6422: real time      8.7180


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7916: real time      2.8122
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9164: real time      2.9379

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1002566E+00  (-0.2736931E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0852387 magnetization 

  free energy =  -0.179810120536E+04  energy without entropy=  -0.179810120536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2329
  RMM-DIIS:  cpu time      1.0182: real time      1.0263
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1897367E-02  (-0.1992115E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0854310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.179810310273E+04  energy without entropy=  -0.179810310273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.2361: real time      1.2460
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6600

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4123618E-03  (-0.4243257E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0855575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338  0.6338

  free energy =  -0.179810351509E+04  energy without entropy=  -0.179810351509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8430: real time      0.8501
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1974: real time      1.2069

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.2305995E-04  (-0.4909507E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0855575 magnetization 

  free energy =  -0.179810353815E+04  energy without entropy=  -0.179810353815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0533
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5802: real time      0.5840
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.10353815 eV

  energy  without entropy=    -1798.10353815  energy(sigma->0) =    -1798.10353815
 
 d Force =-0.9819589E-01[-0.163E+00,-0.338E-01]  d Energy =-0.9795237E-01-0.244E-03
 d Force = 0.1147452E+01[ 0.808E+00, 0.149E+01]  d Ewald  = 0.1147142E+01 0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.573332    1.081845
  FORCE total and by dimension   18.738100    2.831877
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.103538  see above
  kinetic energy EKIN   =        15.871897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231641 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1898: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.23 KBytes
  max/ min on nodes  :       7010.22       4337.36

    ORTHCH:  cpu time      0.2236: real time      0.2254
     LOOP+:  cpu time      8.5338: real time      8.6125


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.3274: real time      3.3567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0614: real time      0.0618
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.4607: real time      3.4911

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1047652E+00  (-0.2123190E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0870019 magnetization 

  free energy =  -0.179799874993E+04  energy without entropy=  -0.179799874993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0631
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2572: real time      0.2595
  RMM-DIIS:  cpu time      1.2198: real time      1.2326
    ORTHCH:  cpu time      0.0685: real time      0.0690
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0715: real time      0.0723
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7117

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1817514E-02  (-0.1964393E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0868115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.179800056744E+04  energy without entropy=  -0.179800056744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0858
    SETDIJ:  cpu time      0.0156: real time      0.0158
    EDDIAG:  cpu time      0.2960: real time      0.2992
  RMM-DIIS:  cpu time      1.5081: real time      1.5431
    ORTHCH:  cpu time      0.0681: real time      0.0686
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0702: real time      0.0706
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0450: real time      2.0851

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4288563E-03  (-0.4456593E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0868675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113  0.7113

  free energy =  -0.179800099630E+04  energy without entropy=  -0.179800099630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0147: real time      0.0147
    EDDIAG:  cpu time      0.2829: real time      0.2851
  RMM-DIIS:  cpu time      1.0277: real time      1.0367
    ORTHCH:  cpu time      0.0701: real time      0.0709
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4617: real time      1.4746

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.7150360E-05  (-0.5110050E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0868675 magnetization 

  free energy =  -0.179800100345E+04  energy without entropy=  -0.179800100345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0712: real time      0.0718
    FORLOC:  cpu time      0.0510: real time      0.0512
    FORNL :  cpu time      0.7453: real time      0.7520
    FORCOR:  cpu time      0.1271: real time      0.1281
    FORHAR:  cpu time      0.0648: real time      0.0651
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.00100345 eV

  energy  without entropy=    -1798.00100345  energy(sigma->0) =    -1798.00100345
 
 d Force =-0.1028555E+00[-0.166E+00,-0.400E-01]  d Energy =-0.1025347E+00-0.321E-03
 d Force = 0.1310902E+01[ 0.972E+00, 0.165E+01]  d Ewald  = 0.1310642E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.663827    1.089921
  FORCE total and by dimension   18.877984    2.815525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.001003  see above
  kinetic energy EKIN   =        15.769245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231758 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   415.831
 mean temperature <T/S>/<1/S>  :   415.831

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2256: real time      0.2957
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135941.43 KBytes
  max/ min on nodes  :       7011.20       4336.38

    ORTHCH:  cpu time      0.2804: real time      0.2840
     LOOP+:  cpu time     10.3547: real time     10.5455


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0671
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time      3.3716: real time      3.4036
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0717: real time      0.0724
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.5277: real time      3.5611

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1053638E+00  (-0.3208981E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0885598 magnetization 

  free energy =  -0.179789563248E+04  energy without entropy=  -0.179789563248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0933
    SETDIJ:  cpu time      0.0157: real time      0.0159
    EDDIAG:  cpu time      0.2933: real time      0.2959
  RMM-DIIS:  cpu time      1.2502: real time      1.2634
    ORTHCH:  cpu time      0.0679: real time      0.0684
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0723: real time      0.0730
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7940: real time      1.8123

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1986160E-02  (-0.2167939E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0888724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6148
  0.6148

  free energy =  -0.179789761864E+04  energy without entropy=  -0.179789761864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0666
    SETDIJ:  cpu time      0.0151: real time      0.0151
    EDDIAG:  cpu time      0.2954: real time      0.2982
  RMM-DIIS:  cpu time      1.5161: real time      1.5313
    ORTHCH:  cpu time      0.0687: real time      0.0693
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0704: real time      0.0713
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0336: real time      2.0541

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4754406E-03  (-0.4859117E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0890479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  0.7978  0.7978

  free energy =  -0.179789809408E+04  energy without entropy=  -0.179789809408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0683
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.2930: real time      0.2962
  RMM-DIIS:  cpu time      1.1029: real time      1.1140
    ORTHCH:  cpu time      0.0824: real time      0.0837
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5616: real time      1.5781

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.8933021E-05  (-0.5958871E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0890479 magnetization 

  free energy =  -0.179789810301E+04  energy without entropy=  -0.179789810301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0698: real time      0.0705
    FORLOC:  cpu time      0.0522: real time      0.0525
    FORNL :  cpu time      0.7580: real time      0.7648
    FORCOR:  cpu time      0.1293: real time      0.1303
    FORHAR:  cpu time      0.0652: real time      0.0655
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.89810301 eV

  energy  without entropy=    -1797.89810301  energy(sigma->0) =    -1797.89810301
 
 d Force =-0.1031528E+00[-0.165E+00,-0.415E-01]  d Energy =-0.1029004E+00-0.252E-03
 d Force = 0.1492223E+01[ 0.115E+01, 0.183E+01]  d Ewald  = 0.1492032E+01 0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.682415    1.096354
  FORCE total and by dimension   18.989404    2.788487
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.898103  see above
  kinetic energy EKIN   =        15.666208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.231895 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.2289: real time      0.2366
    FEWALD:  cpu time      0.0089: real time      0.0090

 real space projection operators:
  total allocation   :     135940.30 KBytes
  max/ min on nodes  :       7009.96       4335.42

    ORTHCH:  cpu time      0.2801: real time      0.2823
     LOOP+:  cpu time     10.6302: real time     10.7649


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0679
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time      3.1363: real time      3.1624
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0593: real time      0.0598
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2809: real time      3.3081

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1035510E+00  (-0.3683589E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0922970 magnetization 

  free energy =  -0.179779454306E+04  energy without entropy=  -0.179779454305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0848
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2522: real time      0.2540
  RMM-DIIS:  cpu time      1.0754: real time      1.0837
    ORTHCH:  cpu time      0.0585: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5408: real time      1.5524

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2161031E-02  (-0.2300477E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0922158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.6322

  free energy =  -0.179779670409E+04  energy without entropy=  -0.179779670407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2416: real time      0.2433
  RMM-DIIS:  cpu time      1.2751: real time      1.2848
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7016: real time      1.7141

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5583178E-03  (-0.5603039E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0921734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349  0.7349

  free energy =  -0.179779726241E+04  energy without entropy=  -0.179779726239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      0.9072: real time      0.9144
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2718: real time      1.2816

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2870322E-04  (-0.6246126E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0921734 magnetization 

  free energy =  -0.179779729111E+04  energy without entropy=  -0.179779729110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5876: real time      0.5911
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.79729111 eV

  energy  without entropy=    -1797.79729110  energy(sigma->0) =    -1797.79729110
 
 d Force =-0.1009869E+00[-0.162E+00,-0.397E-01]  d Energy =-0.1008119E+00-0.175E-03
 d Force = 0.1681589E+01[ 0.134E+01, 0.202E+01]  d Ewald  = 0.1681475E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.675029    1.100718
  FORCE total and by dimension   19.064995    2.952095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.797291  see above
  kinetic energy EKIN   =        15.565230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.232061 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1850: real time      0.2107
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135940.77 KBytes
  max/ min on nodes  :       7008.95       4334.93

    ORTHCH:  cpu time      0.2256: real time      0.2271
     LOOP+:  cpu time      9.1427: real time      9.2417


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0857
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7299: real time      2.7509
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8804: real time      2.9026

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1008375E+00  (-0.4431302E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0950473 magnetization 

  free energy =  -0.179769642487E+04  energy without entropy=  -0.179769642475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.0238: real time      1.0314
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2179236E-02  (-0.2276669E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0956221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.179769860410E+04  energy without entropy=  -0.179769860398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.2521: real time      1.2755
    ORTHCH:  cpu time      0.0484: real time      0.0488
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6562: real time      1.6825

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4903973E-03  (-0.4868202E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0959116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6741
  0.6741  0.6741

  free energy =  -0.179769909450E+04  energy without entropy=  -0.179769909438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8625: real time      0.8693
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2219: real time      1.2312

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4014398E-04  (-0.6141597E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0959116 magnetization 

  free energy =  -0.179769913465E+04  energy without entropy=  -0.179769913453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6114: real time      0.6191
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.69913465 eV

  energy  without entropy=    -1797.69913453  energy(sigma->0) =    -1797.69913459
 
 d Force =-0.9846133E-01[-0.160E+00,-0.371E-01]  d Energy =-0.9815646E-01-0.305E-03
 d Force = 0.1868019E+01[ 0.152E+01, 0.221E+01]  d Ewald  = 0.1867992E+01 0.262E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.698989    1.103299
  FORCE total and by dimension   19.109698    3.105028
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.699135  see above
  kinetic energy EKIN   =        15.466678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.232457 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.983
    WAVPRE:  cpu time      0.1837: real time      0.2077
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135932.64 KBytes
  max/ min on nodes  :       7008.09       4333.39

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6039: real time      8.7165


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7312: real time      2.7543
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8560: real time      2.8800

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9966076E-01  (-0.3185235E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0999236 magnetization 

  free energy =  -0.179759943374E+04  energy without entropy=  -0.179759943271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2348
  RMM-DIIS:  cpu time      1.0254: real time      1.0341
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4388: real time      1.4507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1973923E-02  (-0.2071218E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1002424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.179760140767E+04  energy without entropy=  -0.179760140660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.2113: real time      1.2296
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6442

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4999715E-03  (-0.5027095E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1005065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582  0.6582

  free energy =  -0.179760190764E+04  energy without entropy=  -0.179760190661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2329
  RMM-DIIS:  cpu time      0.8653: real time      0.8731
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2227: real time      1.2336

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3628644E-04  (-0.5598069E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1005065 magnetization 

  free energy =  -0.179760194392E+04  energy without entropy=  -0.179760194292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6306: real time      0.6347
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0491: real time      0.0495
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60194392 eV

  energy  without entropy=    -1797.60194292  energy(sigma->0) =    -1797.60194342
 
 d Force =-0.9751714E-01[-0.160E+00,-0.354E-01]  d Energy =-0.9719072E-01-0.326E-03
 d Force = 0.2040957E+01[ 0.169E+01, 0.239E+01]  d Ewald  = 0.2041011E+01-0.546E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.648734    1.104499
  FORCE total and by dimension   19.130492    3.165608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.601944  see above
  kinetic energy EKIN   =        15.368990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.232954 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1948: real time      0.2038
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135931.76 KBytes
  max/ min on nodes  :       7006.48       4333.66

    ORTHCH:  cpu time      0.2742: real time      0.2771
     LOOP+:  cpu time      8.5905: real time      8.6826


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0679
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time      4.0122: real time      4.0437
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1579: real time      4.1906

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1019107E+00  (-0.3531353E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1048755 magnetization 

  free energy =  -0.179749999692E+04  energy without entropy=  -0.179749998993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2529: real time      0.2545
  RMM-DIIS:  cpu time      1.0686: real time      1.0796
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5139: real time      1.5288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035563E-02  (-0.2151678E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1056216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.179750203248E+04  energy without entropy=  -0.179750202548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2409: real time      0.2425
  RMM-DIIS:  cpu time      1.2549: real time      1.2660
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6805: real time      1.6945

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4889242E-03  (-0.4898528E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1061012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133  0.7133

  free energy =  -0.179750252141E+04  energy without entropy=  -0.179750251464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2355
  RMM-DIIS:  cpu time      0.8805: real time      0.8876
    ORTHCH:  cpu time      0.0664: real time      0.0667
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2525: real time      1.2623

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3199744E-04  (-0.5944782E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1061012 magnetization 

  free energy =  -0.179750255340E+04  energy without entropy=  -0.179750254678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6372: real time      0.6408
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.50255340 eV

  energy  without entropy=    -1797.50254678  energy(sigma->0) =    -1797.50255009
 
 d Force =-0.9977424E-01[-0.163E+00,-0.366E-01]  d Energy =-0.9939052E-01-0.384E-03
 d Force = 0.2191356E+01[ 0.183E+01, 0.255E+01]  d Ewald  = 0.2191475E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.517641    1.105518
  FORCE total and by dimension   19.148126    3.134607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.502553  see above
  kinetic energy EKIN   =        15.269008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.233545 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.1913: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.55 KBytes
  max/ min on nodes  :       7005.65       4332.70

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time     10.0053: real time     10.0970


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8853: real time      2.9079
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0117: real time      3.0353

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1079481E+00  (-0.2926171E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1116917 magnetization 

  free energy =  -0.179739457334E+04  energy without entropy=  -0.179739453854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      1.0220: real time      1.0301
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1809254E-02  (-0.1902513E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1122002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  0.6371

  free energy =  -0.179739638259E+04  energy without entropy=  -0.179739634638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.2120: real time      1.2250
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6410

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4321483E-03  (-0.4349018E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1125175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082  0.7082

  free energy =  -0.179739681474E+04  energy without entropy=  -0.179739677999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2334: real time      0.2352
  RMM-DIIS:  cpu time      0.8943: real time      0.9011
    ORTHCH:  cpu time      0.0584: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2665

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2830684E-04  (-0.5140381E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1125175 magnetization 

  free energy =  -0.179739684305E+04  energy without entropy=  -0.179739680906E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.39684305 eV

  energy  without entropy=    -1797.39680906  energy(sigma->0) =    -1797.39682606
 
 d Force =-0.1061485E+00[-0.171E+00,-0.416E-01]  d Energy =-0.1057104E+00-0.438E-03
 d Force = 0.2313444E+01[ 0.195E+01, 0.268E+01]  d Ewald  = 0.2313622E+01-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1141


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.313601    1.107324
  FORCE total and by dimension   19.179418    3.016358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.396843  see above
  kinetic energy EKIN   =        15.162656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234187 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.1848: real time      0.2315
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       7003.86       4331.84

    ORTHCH:  cpu time      0.2220: real time      0.2235
     LOOP+:  cpu time      8.7019: real time      8.8213


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9753: real time      3.0091
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0995: real time      3.1342

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1187349E+00  (-0.2680977E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1185895 magnetization 

  free energy =  -0.179727807981E+04  energy without entropy=  -0.179727794283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0346: real time      1.0431
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0529: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4610

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1818869E-02  (-0.1915630E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1195138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.179727989868E+04  energy without entropy=  -0.179727976354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2152: real time      1.2257
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6297: real time      1.6429

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4504796E-03  (-0.4576014E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1200206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776  0.6776

  free energy =  -0.179728034916E+04  energy without entropy=  -0.179728021713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      0.8650: real time      0.8717
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2242: real time      1.2336

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2353606E-04  (-0.5150892E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1200206 magnetization 

  free energy =  -0.179728037270E+04  energy without entropy=  -0.179728024249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5843
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28037270 eV

  energy  without entropy=    -1797.28024249  energy(sigma->0) =    -1797.28030760
 
 d Force =-0.1168335E+00[-0.183E+00,-0.509E-01]  d Energy =-0.1164704E+00-0.363E-03
 d Force = 0.2404946E+01[ 0.203E+01, 0.278E+01]  d Ewald  = 0.2405143E+01-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0751


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.425224    1.111454
  FORCE total and by dimension   19.250945    2.926804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.280373  see above
  kinetic energy EKIN   =        15.045680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234693 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.980
    WAVPRE:  cpu time      0.1849: real time      0.2335
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135930.52 KBytes
  max/ min on nodes  :       7002.35       4328.55

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.7598: real time      8.8864


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8325: real time      2.8569
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9572: real time      2.9825

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1330195E+00  (-0.3072483E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1276262 magnetization 

  free energy =  -0.179714732965E+04  energy without entropy=  -0.179714693917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0718: real time      1.0801
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4829: real time      1.4940

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1853159E-02  (-0.1947876E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1282095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.179714918281E+04  energy without entropy=  -0.179714878400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0636
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      1.2175: real time      1.2274
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6484

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4404661E-03  (-0.4449665E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1284663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151  0.7151

  free energy =  -0.179714962328E+04  energy without entropy=  -0.179714923922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2295
  RMM-DIIS:  cpu time      0.8640: real time      0.8707
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2192: real time      1.2290

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2517343E-04  (-0.5341885E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1284663 magnetization 

  free energy =  -0.179714964845E+04  energy without entropy=  -0.179714926780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5822
    FORCOR:  cpu time      0.1035: real time      0.1041
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.14964845 eV

  energy  without entropy=    -1797.14926780  energy(sigma->0) =    -1797.14945812
 
 d Force =-0.1310519E+00[-0.198E+00,-0.641E-01]  d Energy =-0.1307242E+00-0.328E-03
 d Force = 0.2467443E+01[ 0.209E+01, 0.284E+01]  d Ewald  = 0.2467668E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.535895    1.118788
  FORCE total and by dimension   19.377970    2.948331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.149648  see above
  kinetic energy EKIN   =        14.914585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235064 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1922: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135930.66 KBytes
  max/ min on nodes  :       7000.99       4325.32

    ORTHCH:  cpu time      0.2224: real time      0.2239
     LOOP+:  cpu time      8.6340: real time      8.7398


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8392: real time      2.8605
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9625: real time      2.9847

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1493616E+00  (-0.2671239E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1369154 magnetization 

  free energy =  -0.179700026170E+04  energy without entropy=  -0.179699938594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0856
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.0274: real time      1.0352
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0014: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4743

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899185E-02  (-0.2018494E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1375558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973

  free energy =  -0.179700216088E+04  energy without entropy=  -0.179700130459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.2315: real time      1.2418
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6576

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4942003E-03  (-0.5019848E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1380327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064  0.7064

  free energy =  -0.179700265508E+04  energy without entropy=  -0.179700180429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0928
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.8571: real time      0.8647
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2497: real time      1.2607

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2352158E-04  (-0.5784458E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1380327 magnetization 

  free energy =  -0.179700267860E+04  energy without entropy=  -0.179700184524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5821
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.00267860 eV

  energy  without entropy=    -1797.00184524  energy(sigma->0) =    -1797.00226192
 
 d Force =-0.1474063E+00[-0.215E+00,-0.797E-01]  d Energy =-0.1469698E+00-0.436E-03
 d Force = 0.2505645E+01[ 0.213E+01, 0.289E+01]  d Ewald  = 0.2505873E+01-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.637290    1.130265
  FORCE total and by dimension   19.576770    2.956296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.002679  see above
  kinetic energy EKIN   =        14.767270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235409 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1929: real time      0.2012
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.70 KBytes
  max/ min on nodes  :       7001.88       4323.52

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.6621: real time      8.7399


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9645: real time      2.9898
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      0.0928: real time      0.0933
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1345: real time      3.1611

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1653724E+00  (-0.2798643E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1472423 magnetization 

  free energy =  -0.179683728268E+04  energy without entropy=  -0.179683581591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0676
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2467: real time      0.2690
  RMM-DIIS:  cpu time      1.0574: real time      1.0656
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0542: real time      0.0546
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5294

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1826819E-02  (-0.1922559E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1488575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.179683910950E+04  energy without entropy=  -0.179683741678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0802
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3108: real time      0.3132
  RMM-DIIS:  cpu time      1.2502: real time      1.2662
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7644: real time      1.7841

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4268908E-03  (-0.4355848E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1480607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  0.5376  0.5376

  free energy =  -0.179683953639E+04  energy without entropy=  -0.179683805856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      0.8737: real time      0.8811
    ORTHCH:  cpu time      0.0582: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2388: real time      1.2487

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3677885E-04  (-0.5257951E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1480607 magnetization 

  free energy =  -0.179683957317E+04  energy without entropy=  -0.179683799056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5857: real time      0.5894
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0488: real time      0.0536
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83957317 eV

  energy  without entropy=    -1796.83799056  energy(sigma->0) =    -1796.83878186
 
 d Force =-0.1635979E+00[-0.231E+00,-0.961E-01]  d Energy =-0.1631054E+00-0.492E-03
 d Force = 0.2527089E+01[ 0.215E+01, 0.291E+01]  d Ewald  = 0.2527309E+01-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.733252    1.145807
  FORCE total and by dimension   19.845961    3.125229
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.839573  see above
  kinetic energy EKIN   =        14.603909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235664 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   392.844
 mean temperature <T/S>/<1/S>  :   392.844

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1941: real time      0.2339
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135934.70 KBytes
  max/ min on nodes  :       7002.96       4322.57

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.9862: real time      9.1333


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7940: real time      2.8149
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9183: real time      2.9401

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1788248E+00  (-0.2204348E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1589542 magnetization 

  free energy =  -0.179666071155E+04  energy without entropy=  -0.179665834723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.0304: real time      1.0382
    ORTHCH:  cpu time      0.0878: real time      0.0882
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4800: real time      1.4910

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565908E-02  (-0.1684469E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1588741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.179666227746E+04  energy without entropy=  -0.179665997235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2328
  RMM-DIIS:  cpu time      1.2246: real time      1.2341
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6506

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3725599E-03  (-0.3810155E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1594249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551  0.6551

  free energy =  -0.179666265002E+04  energy without entropy=  -0.179666026806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.8819: real time      0.8885
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2397: real time      1.2489

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2040601E-04  (-0.4463251E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1594249 magnetization 

  free energy =  -0.179666267042E+04  energy without entropy=  -0.179666039368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5848: real time      0.5884
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.66267042 eV

  energy  without entropy=    -1796.66039368  energy(sigma->0) =    -1796.66153205
 
 d Force =-0.1772418E+00[-0.244E+00,-0.110E+00]  d Energy =-0.1769027E+00-0.339E-03
 d Force = 0.2540560E+01[ 0.216E+01, 0.292E+01]  d Ewald  = 0.2540758E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.857966    1.165327
  FORCE total and by dimension   20.184051    3.650334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.662670  see above
  kinetic energy EKIN   =        14.427052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235618 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1925: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135938.70 KBytes
  max/ min on nodes  :       7004.83       4319.16

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6254: real time      8.7026


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.4692: real time      3.4949
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5930: real time      3.6198

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1877510E+00  (-0.2540852E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1699020 magnetization 

  free energy =  -0.179647489906E+04  energy without entropy=  -0.179647177643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0272: real time      1.0351
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666952E-02  (-0.1799693E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1725925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  0.5817

  free energy =  -0.179647656601E+04  energy without entropy=  -0.179647286924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2549: real time      1.2653
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6640: real time      1.6771

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3598904E-03  (-0.3805760E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1693241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4198
  0.4198  0.4198

  free energy =  -0.179647692590E+04  energy without entropy=  -0.179647400994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1169
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8603: real time      0.8672
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2577: real time      1.2806

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1637646E-04  (-0.4907654E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1693241 magnetization 

  free energy =  -0.179647694228E+04  energy without entropy=  -0.179647363098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5801: real time      0.5837
    FORCOR:  cpu time      0.1049: real time      0.1053
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.47694228 eV

  energy  without entropy=    -1796.47363098  energy(sigma->0) =    -1796.47528663
 
 d Force =-0.1860921E+00[-0.252E+00,-0.120E+00]  d Energy =-0.1857281E+00-0.364E-03
 d Force = 0.2554187E+01[ 0.218E+01, 0.293E+01]  d Ewald  = 0.2554351E+01-0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.532701    1.188230
  FORCE total and by dimension   20.580754    4.213677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.476942  see above
  kinetic energy EKIN   =        14.241476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235467 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1919: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135946.41 KBytes
  max/ min on nodes  :       7003.71       4317.27

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      9.3010: real time      9.3970


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0589
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7547: real time      2.7754
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8789: real time      2.9008

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1898545E+00  (-0.2660824E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1821698 magnetization 

  free energy =  -0.179628707135E+04  energy without entropy=  -0.179628291661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0263: real time      1.0342
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788108E-02  (-0.1984983E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1815832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.179628885946E+04  energy without entropy=  -0.179628483260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2713: real time      1.2816
    ORTHCH:  cpu time      0.0596: real time      0.0601
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6867: real time      1.6998

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4513100E-03  (-0.4622019E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1827025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888  0.5888

  free energy =  -0.179628931077E+04  energy without entropy=  -0.179628502269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2436
  RMM-DIIS:  cpu time      0.8550: real time      0.8643
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2114: real time      1.2362

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2550447E-04  (-0.5197469E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1827025 magnetization 

  free energy =  -0.179628933628E+04  energy without entropy=  -0.179628539586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6334: real time      0.6372
    FORCOR:  cpu time      0.1036: real time      0.1041
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28933628 eV

  energy  without entropy=    -1796.28539586  energy(sigma->0) =    -1796.28736607
 
 d Force =-0.1879610E+00[-0.252E+00,-0.124E+00]  d Energy =-0.1876060E+00-0.355E-03
 d Force = 0.2575737E+01[ 0.221E+01, 0.294E+01]  d Ewald  = 0.2575875E+01-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.258065    1.213410
  FORCE total and by dimension   21.016872    4.798934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.289336  see above
  kinetic energy EKIN   =        14.054127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235209 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1911: real time      0.1992
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135947.70 KBytes
  max/ min on nodes  :       7006.40       4316.27

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.6104: real time      8.7013


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0116
     EDDAV:  cpu time      2.6869: real time      2.7084
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8115: real time      2.8340

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1834256E+00  (-0.3660086E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1924112 magnetization 

  free energy =  -0.179610588522E+04  energy without entropy=  -0.179610114360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0286: real time      1.0364
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2143619E-02  (-0.2358744E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1977980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5246
  0.5246

  free energy =  -0.179610802884E+04  energy without entropy=  -0.179610203171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2065: real time      1.2159
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0535: real time      0.0539
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6321

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4850164E-03  (-0.5043812E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1900517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3934
  0.5126  0.2742

  free energy =  -0.179610851386E+04  energy without entropy=  -0.179610440521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0883
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      1.0206: real time      1.0302
    ORTHCH:  cpu time      0.0692: real time      0.0701
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4165: real time      1.4291

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) : 0.2788661E-04  (-0.7163029E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1900517 magnetization 

  free energy =  -0.179610848597E+04  energy without entropy=  -0.179610345146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0706: real time      0.0711
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      0.8118: real time      0.8250
    FORCOR:  cpu time      0.1275: real time      0.1283
    FORHAR:  cpu time      0.0645: real time      0.0651
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.10848597 eV

  energy  without entropy=    -1796.10345146  energy(sigma->0) =    -1796.10596871
 
 d Force =-0.1811699E+00[-0.243E+00,-0.119E+00]  d Energy =-0.1808503E+00-0.320E-03
 d Force = 0.2609490E+01[ 0.225E+01, 0.297E+01]  d Ewald  = 0.2609604E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0975


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.004808    1.238947
  FORCE total and by dimension   21.459184    5.391161
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.108486  see above
  kinetic energy EKIN   =        13.873609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234877 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.2202: real time      0.2525
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135938.16 KBytes
  max/ min on nodes  :       7005.49       4316.24

    ORTHCH:  cpu time      0.2811: real time      0.2835
     LOOP+:  cpu time      9.0404: real time      9.1614


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0692
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time      3.8176: real time      3.8530
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0709: real time      0.0718
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9743: real time      4.0115

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1667983E+00  (-0.2848322E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2061055 magnetization 

  free energy =  -0.179594171558E+04  energy without entropy=  -0.179593569079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0741
    SETDIJ:  cpu time      0.0152: real time      0.0153
    EDDIAG:  cpu time      0.2918: real time      0.2946
  RMM-DIIS:  cpu time      1.2238: real time      1.2341
    ORTHCH:  cpu time      0.0657: real time      0.0662
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0679: real time      0.0683
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7357: real time      1.7555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916196E-02  (-0.2144429E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2009531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5443
  0.5443

  free energy =  -0.179594363177E+04  energy without entropy=  -0.179593881512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0646
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2722: real time      0.2744
  RMM-DIIS:  cpu time      1.4156: real time      1.4302
    ORTHCH:  cpu time      0.0708: real time      0.0719
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0704: real time      0.0708
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9095: real time      1.9284

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4706089E-03  (-0.4913996E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2093598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3923
  0.5447  0.2398

  free energy =  -0.179594410238E+04  energy without entropy=  -0.179593724769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0674
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2910: real time      0.2940
  RMM-DIIS:  cpu time      1.0682: real time      1.0794
    ORTHCH:  cpu time      0.0716: real time      0.0729
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5133: real time      1.5297

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) : 0.5032083E-04  (-0.6251109E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2093598 magnetization 

  free energy =  -0.179594405206E+04  energy without entropy=  -0.179593842379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0744: real time      0.0751
    FORLOC:  cpu time      0.0511: real time      0.0513
    FORNL :  cpu time      0.7465: real time      0.7525
    FORCOR:  cpu time      0.1270: real time      0.1277
    FORHAR:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.94405206 eV

  energy  without entropy=    -1795.93842379  energy(sigma->0) =    -1795.94123793
 
 d Force =-0.1647909E+00[-0.225E+00,-0.105E+00]  d Energy =-0.1644339E+00-0.357E-03
 d Force = 0.2657261E+01[ 0.231E+01, 0.301E+01]  d Ewald  = 0.2657350E+01-0.881E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0894


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.731633    1.263439
  FORCE total and by dimension   21.883401    5.958985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.944052  see above
  kinetic energy EKIN   =        13.709454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234598 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.2194: real time      0.2625
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135937.93 KBytes
  max/ min on nodes  :       7006.22       4314.38

    ORTHCH:  cpu time      0.2849: real time      0.2873
     LOOP+:  cpu time     10.8477: real time     10.9983


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0671
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time      3.4754: real time      3.5112
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0706: real time      0.0712
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.6298: real time      3.6674

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1407882E+00  (-0.2589946E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2128769 magnetization 

  free energy =  -0.179580331420E+04  energy without entropy=  -0.179579745663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0685
    SETDIJ:  cpu time      0.0155: real time      0.0157
    EDDIAG:  cpu time      0.2836: real time      0.2860
  RMM-DIIS:  cpu time      1.1668: real time      1.1768
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0644: real time      0.0648
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959635E-02  (-0.2308237E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2234983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4550
  0.4550

  free energy =  -0.179580527383E+04  energy without entropy=  -0.179579691766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0132: real time      0.0134
    EDDIAG:  cpu time      0.2617: real time      0.2638
  RMM-DIIS:  cpu time      1.2965: real time      1.3093
    ORTHCH:  cpu time      0.0993: real time      0.0998
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0631: real time      0.0638
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8014: real time      1.8183

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.4571572E-03  (-0.5441905E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2088963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  0.5860  0.2186

  free energy =  -0.179580573099E+04  energy without entropy=  -0.179580095351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0812
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2467: real time      0.2486
  RMM-DIIS:  cpu time      0.9571: real time      0.9648
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4133: real time      1.4246

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) : 0.1826818E-03  (-0.7085166E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2152127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.8335  0.8335  0.2282

  free energy =  -0.179580554831E+04  energy without entropy=  -0.179579923356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2952: real time      0.2969
  RMM-DIIS:  cpu time      0.8926: real time      0.9339
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3195: real time      1.3636

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) : 0.3344081E-04  (-0.4451698E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2152127 magnetization 

  free energy =  -0.179580551486E+04  energy without entropy=  -0.179579896886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5933: real time      0.6021
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.80551486 eV

  energy  without entropy=    -1795.79896886  energy(sigma->0) =    -1795.80224186
 
 d Force =-0.1387779E+00[-0.196E+00,-0.813E-01]  d Energy =-0.1385372E+00-0.241E-03
 d Force = 0.2715943E+01[ 0.238E+01, 0.306E+01]  d Ewald  = 0.2716017E+01-0.739E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.413350    1.284653
  FORCE total and by dimension   22.250847    6.488457
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.805515  see above
  kinetic energy EKIN   =        13.571216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234299 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1866: real time      0.2167
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.39 KBytes
  max/ min on nodes  :       7007.04       4311.80

    ORTHCH:  cpu time      0.2280: real time      0.2294
     LOOP+:  cpu time     11.2096: real time     11.3886


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7886: real time      2.8103
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9135: real time      2.9361

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1067645E+00  (-0.2488527E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2275150 magnetization 

  free energy =  -0.179569878383E+04  energy without entropy=  -0.179569128519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0266: real time      1.0347
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4400: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038291E-02  (-0.2096295E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2162912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  0.4066

  free energy =  -0.179570082212E+04  energy without entropy=  -0.179569610027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      1.2181: real time      1.2322
    ORTHCH:  cpu time      0.0941: real time      0.0946
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6729: real time      1.6899

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3048067E-03  (-0.5580650E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2302901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4089
  0.5934  0.2243

  free energy =  -0.179570112693E+04  energy without entropy=  -0.179569303712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.8965: real time      0.9035
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2531: real time      1.2625

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) : 0.7966851E-04  (-0.5922261E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2302901 magnetization 

  free energy =  -0.179570104726E+04  energy without entropy=  -0.179569436000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5847
    FORCOR:  cpu time      0.1045: real time      0.1050
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70104726 eV

  energy  without entropy=    -1795.69436000  energy(sigma->0) =    -1795.69770363
 
 d Force =-0.1046585E+00[-0.161E+00,-0.486E-01]  d Energy =-0.1044676E+00-0.191E-03
 d Force = 0.2779748E+01[ 0.245E+01, 0.311E+01]  d Ewald  = 0.2779820E+01-0.721E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.004322    1.301126
  FORCE total and by dimension   22.536155    6.944153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.701047  see above
  kinetic energy EKIN   =        13.466942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234105 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.1914: real time      0.1993
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135946.09 KBytes
  max/ min on nodes  :       7005.59       4309.37

    ORTHCH:  cpu time      0.2758: real time      0.2774
     LOOP+:  cpu time      8.6750: real time      8.7540


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7170: real time      2.7374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8406: real time      2.8620

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6701819E-01  (-0.3427664E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2312573 magnetization 

  free energy =  -0.179563410874E+04  energy without entropy=  -0.179562752409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      1.0245: real time      1.0321
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026463E-02  (-0.1970132E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2430495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3149
  0.3149

  free energy =  -0.179563613520E+04  energy without entropy=  -0.179562674861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2063: real time      1.2158
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6301

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.2306752E-03  (-0.4392600E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2307144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3477
  0.4943  0.2011

  free energy =  -0.179563636588E+04  energy without entropy=  -0.179563003611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      0.8693: real time      0.8762
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2271: real time      1.2364

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1843835E-04  (-0.5686676E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2307144 magnetization 

  free energy =  -0.179563634744E+04  energy without entropy=  -0.179562921182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0814: real time      0.0818
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5824: real time      0.5866
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.63634744 eV

  energy  without entropy=    -1795.62921182  energy(sigma->0) =    -1795.63277963
 
 d Force =-0.6497312E-01[-0.120E+00,-0.994E-02]  d Energy =-0.6469982E-01-0.273E-03
 d Force = 0.2838219E+01[ 0.251E+01, 0.317E+01]  d Ewald  = 0.2838294E+01-0.745E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0893


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.464437    1.310501
  FORCE total and by dimension   22.698544    7.294371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.636347  see above
  kinetic energy EKIN   =        13.402125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234223 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1897: real time      0.2049
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135946.02 KBytes
  max/ min on nodes  :       7004.98       4307.38

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.4964: real time      8.5898


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7537: real time      2.7746
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8794: real time      2.9013

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2546303E-01  (-0.2596951E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2426109 magnetization 

  free energy =  -0.179561090285E+04  energy without entropy=  -0.179560316559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.0250: real time      1.0329
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2049621E-02  (-0.2246995E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2361036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4646
  0.4646

  free energy =  -0.179561295247E+04  energy without entropy=  -0.179560700611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2324
  RMM-DIIS:  cpu time      1.2002: real time      1.2109
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6104: real time      1.6244

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4866622E-03  (-0.5484015E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2478616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3592
  0.5118  0.2065

  free energy =  -0.179561343913E+04  energy without entropy=  -0.179560475391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.9252: real time      0.9324
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2890: real time      1.2985

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) : 0.9557223E-04  (-0.6463667E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2478616 magnetization 

  free energy =  -0.179561334356E+04  energy without entropy=  -0.179560614845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5802: real time      0.5838
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.61334356 eV

  energy  without entropy=    -1795.60614845  energy(sigma->0) =    -1795.60974601
 
 d Force =-0.2324829E-01[-0.785E-01, 0.320E-01]  d Energy =-0.2300388E-01-0.244E-03
 d Force = 0.2879971E+01[ 0.255E+01, 0.321E+01]  d Ewald  = 0.2880061E+01-0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.779810    1.312329
  FORCE total and by dimension   22.730200    7.529068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.613344  see above
  kinetic energy EKIN   =        13.378778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.234565 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2334: real time      0.2760
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.53 KBytes
  max/ min on nodes  :       7001.69       4306.53

    ORTHCH:  cpu time      0.2225: real time      0.2241
     LOOP+:  cpu time      8.6019: real time      8.7117


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8132: real time      2.8475
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9359: real time      2.9713

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1416315E-01  (-0.3048290E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2459482 magnetization 

  free energy =  -0.179562760229E+04  energy without entropy=  -0.179562080977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0339: real time      1.0426
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4461: real time      1.4576

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914860E-02  (-0.2440356E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2523937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179562951715E+04  energy without entropy=  -0.179562135600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.2112: real time      1.2216
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6375

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.6225371E-03  (-0.5668023E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2417339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4254
  0.6312  0.2195

  free energy =  -0.179563013968E+04  energy without entropy=  -0.179562463608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      0.9115: real time      0.9190
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3233: real time      1.3339

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) : 0.1638084E-03  (-0.7142423E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2484940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.8731  0.8731  0.2299

  free energy =  -0.179562997588E+04  energy without entropy=  -0.179562282947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      0.8116: real time      0.8180
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1705: real time      1.1795

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) : 0.4155638E-04  (-0.4455536E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2484940 magnetization 

  free energy =  -0.179562993432E+04  energy without entropy=  -0.179562263127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5788: real time      0.5823
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.62993432 eV

  energy  without entropy=    -1795.62263127  energy(sigma->0) =    -1795.62628279
 
 d Force = 0.1640325E-01[-0.399E-01, 0.727E-01]  d Energy = 0.1659076E-01-0.188E-03
 d Force = 0.2892091E+01[ 0.256E+01, 0.322E+01]  d Ewald  = 0.2892197E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.915064    1.305788
  FORCE total and by dimension   22.616909    7.617352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.629934  see above
  kinetic energy EKIN   =        13.394824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235111 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   355.817
 mean temperature <T/S>/<1/S>  :   355.817

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1909: real time      0.2311
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135939.48 KBytes
  max/ min on nodes  :       7003.12       4303.90

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.8640: real time     10.0131


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8856: real time      2.9083
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0104: real time      3.0340

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4743267E-01  (-0.2692043E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2537919 magnetization 

  free energy =  -0.179567740854E+04  energy without entropy=  -0.179567010198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0264: real time      1.0349
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2028768E-02  (-0.2279063E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2482471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5460
  0.5460

  free energy =  -0.179567943731E+04  energy without entropy=  -0.179567389077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2146: real time      1.2247
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6354

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5282237E-03  (-0.5606553E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2612824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  0.6282  0.2185

  free energy =  -0.179567996553E+04  energy without entropy=  -0.179567147272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0635
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8906: real time      0.8979
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2998: real time      1.3142

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1393689E-03  (-0.6362807E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2541213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  0.7289  0.7289  0.2150

  free energy =  -0.179567982616E+04  energy without entropy=  -0.179567308652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2313: real time      0.2331
  RMM-DIIS:  cpu time      0.7033: real time      0.7090
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0627: real time      1.0714

 eigenvalue-minimisations  :   971
 total energy-change (2. order) : 0.2799507E-04  (-0.2796952E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2541213 magnetization 

  free energy =  -0.179567979817E+04  energy without entropy=  -0.179567299361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5791: real time      0.5827
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.67979817 eV

  energy  without entropy=    -1795.67299361  energy(sigma->0) =    -1795.67639589
 
 d Force = 0.4970771E-01[-0.900E-02, 0.108E+00]  d Energy = 0.4986385E-01-0.156E-03
 d Force = 0.2863841E+01[ 0.253E+01, 0.320E+01]  d Ewald  = 0.2863959E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.882113    1.292154
  FORCE total and by dimension   22.380766    7.568437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.679798  see above
  kinetic energy EKIN   =        13.443970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.235828 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1907: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.23 KBytes
  max/ min on nodes  :       7003.62       4304.67

    ORTHCH:  cpu time      0.2217: real time      0.2232
     LOOP+:  cpu time      9.7706: real time      9.8654


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1093
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8105: real time      2.8316
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9839: real time      3.0062

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7085678E-01  (-0.2708829E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2561057 magnetization 

  free energy =  -0.179575068295E+04  energy without entropy=  -0.179574465380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1628: real time      0.1636
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.0483: real time      1.0563
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862479E-02  (-0.1886974E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2619354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5273
  0.5273

  free energy =  -0.179575254543E+04  energy without entropy=  -0.179574537016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2311: real time      0.2349
  RMM-DIIS:  cpu time      1.2310: real time      1.2421
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6456: real time      1.6618

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4695260E-03  (-0.4938824E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2558464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3969
  0.5633  0.2306

  free energy =  -0.179575301495E+04  energy without entropy=  -0.179574744012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      0.8308: real time      0.8375
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1882: real time      1.1976

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.2396430E-04  (-0.4750966E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2558464 magnetization 

  free energy =  -0.179575299099E+04  energy without entropy=  -0.179574664609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5818: real time      0.5855
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75299099 eV

  energy  without entropy=    -1795.74664609  energy(sigma->0) =    -1795.74981854
 
 d Force = 0.7296678E-01[ 0.111E-01, 0.135E+00]  d Energy = 0.7319282E-01-0.226E-03
 d Force = 0.2786931E+01[ 0.244E+01, 0.313E+01]  d Ewald  = 0.2787031E+01-0.998E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.690426    1.272821
  FORCE total and by dimension   22.045904    7.390057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.752991  see above
  kinetic energy EKIN   =        13.516250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.236741 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1933: real time      0.2001
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.73 KBytes
  max/ min on nodes  :       7000.32       4301.99

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.7292: real time      8.8059


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9911: real time      3.0162
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1152: real time      3.1414

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.8203679E-01  (-0.3834078E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2619396 magnetization 

  free energy =  -0.179583505174E+04  energy without entropy=  -0.179582910683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0377: real time      1.0456
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4472: real time      1.4585

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2150237E-02  (-0.2234940E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2587082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  0.4735

  free energy =  -0.179583720198E+04  energy without entropy=  -0.179583236866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0786
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2162: real time      1.2266
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6438: real time      1.6568

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4293807E-03  (-0.4745097E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2652482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3287
  0.3964  0.2610

  free energy =  -0.179583763136E+04  energy without entropy=  -0.179583142441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      0.8943: real time      0.9024
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2508: real time      1.2618

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.6863927E-05  (-0.5950762E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2652482 magnetization 

  free energy =  -0.179583763822E+04  energy without entropy=  -0.179583205559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5782: real time      0.5815
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.83763822 eV

  energy  without entropy=    -1795.83205559  energy(sigma->0) =    -1795.83484691
 
 d Force = 0.8429090E-01[ 0.191E-01, 0.149E+00]  d Energy = 0.8464724E-01-0.356E-03
 d Force = 0.2658522E+01[ 0.231E+01, 0.301E+01]  d Ewald  = 0.2658602E+01-0.801E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.361686    1.250014
  FORCE total and by dimension   21.650884    7.095972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.837638  see above
  kinetic energy EKIN   =        13.599826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.237813 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1833: real time      0.2395
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.40 KBytes
  max/ min on nodes  :       6998.42       4300.19

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.7878: real time      8.9163


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7808: real time      2.8021
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9035: real time      2.9257

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8142762E-01  (-0.2898488E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.2637225 magnetization 

  free energy =  -0.179591905898E+04  energy without entropy=  -0.179591437713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2307: real time      0.2327
  RMM-DIIS:  cpu time      1.0229: real time      1.0313
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1969666E-02  (-0.2347160E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.2646828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.179592102864E+04  energy without entropy=  -0.179591647744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.2648: real time      1.2748
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6715: real time      1.6844

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4910569E-03  (-0.5148641E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.2667186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7233
  0.7233  0.7233

  free energy =  -0.179592151970E+04  energy without entropy=  -0.179591661033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.9952: real time      1.0044
    ORTHCH:  cpu time      0.0702: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3657: real time      1.3776

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.5233283E-05  (-0.6033246E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.2667186 magnetization 

  free energy =  -0.179592152493E+04  energy without entropy=  -0.179591713780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0714: real time      0.0719
    FORLOC:  cpu time      0.0505: real time      0.0508
    FORNL :  cpu time      0.7249: real time      0.7298
    FORCOR:  cpu time      0.1226: real time      0.1232
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.92152493 eV

  energy  without entropy=    -1795.91713780  energy(sigma->0) =    -1795.91933137
 
 d Force = 0.8378050E-01[ 0.158E-01, 0.152E+00]  d Energy = 0.8388671E-01-0.106E-03
 d Force = 0.2480522E+01[ 0.212E+01, 0.284E+01]  d Ewald  = 0.2480566E+01-0.445E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.924335    1.226560
  FORCE total and by dimension   21.244646    6.710187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.921525  see above
  kinetic energy EKIN   =        13.682962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238563 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.2071: real time      0.2518
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135943.12 KBytes
  max/ min on nodes  :       6997.94       4300.01

    ORTHCH:  cpu time      0.2583: real time      0.2600
     LOOP+:  cpu time      8.9914: real time      9.1394


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0644
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      2.9242: real time      2.9478
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0623: real time      3.0870

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6986496E-01  (-0.4154882E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2660371 magnetization 

  free energy =  -0.179599138466E+04  energy without entropy=  -0.179598760578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3087: real time      0.3106
  RMM-DIIS:  cpu time      1.0540: real time      1.0622
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5493: real time      1.5607

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2404147E-02  (-0.2781731E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2681267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876

  free energy =  -0.179599378881E+04  energy without entropy=  -0.179598988825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.1936: real time      1.2032
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6119: real time      1.6253

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4905286E-03  (-0.5249403E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2677253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  0.6342  0.6342

  free energy =  -0.179599427934E+04  energy without entropy=  -0.179599064139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      0.9808: real time      0.9884
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3406: real time      1.3507

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.2386061E-04  (-0.7591409E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2677253 magnetization 

  free energy =  -0.179599430320E+04  energy without entropy=  -0.179599040490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0668: real time      0.0670
    FORNL :  cpu time      0.5811: real time      0.5847
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.99430320 eV

  energy  without entropy=    -1795.99040490  energy(sigma->0) =    -1795.99235405
 
 d Force = 0.7268679E-01[ 0.211E-02, 0.143E+00]  d Energy = 0.7277827E-01-0.915E-04
 d Force = 0.2259376E+01[ 0.190E+01, 0.262E+01]  d Ewald  = 0.2259390E+01-0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.413542    1.204372
  FORCE total and by dimension   20.860341    6.261465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.994303  see above
  kinetic energy EKIN   =        13.755148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239155 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.982
    WAVPRE:  cpu time      0.1924: real time      0.2014
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135956.06 KBytes
  max/ min on nodes  :       6998.74       4300.87

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.9376: real time      9.0361


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7836: real time      2.8049
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9086: real time      2.9311

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5064717E-01  (-0.3838701E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.2690975 magnetization 

  free energy =  -0.179604492651E+04  energy without entropy=  -0.179604212482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2324
  RMM-DIIS:  cpu time      1.0721: real time      1.0806
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4842: real time      1.4958

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2370320E-02  (-0.2656537E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.2676865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.179604729683E+04  energy without entropy=  -0.179604503284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2329: real time      0.2347
  RMM-DIIS:  cpu time      1.2376: real time      1.2485
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6515: real time      1.6654

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4881300E-03  (-0.5298165E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.2717149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5013
  0.5013  0.5013

  free energy =  -0.179604778496E+04  energy without entropy=  -0.179604478872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0864
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2888: real time      0.2908
  RMM-DIIS:  cpu time      0.9033: real time      0.9104
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3462: real time      1.3567

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.2614369E-04  (-0.7199352E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.2717149 magnetization 

  free energy =  -0.179604781111E+04  energy without entropy=  -0.179604520331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5807: real time      0.5849
    FORCOR:  cpu time      0.1052: real time      0.1061
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.04781111 eV

  energy  without entropy=    -1796.04520331  energy(sigma->0) =    -1796.04650721
 
 d Force = 0.5340654E-01[-0.188E-01, 0.126E+00]  d Energy = 0.5350791E-01-0.101E-03
 d Force = 0.2006459E+01[ 0.164E+01, 0.237E+01]  d Ewald  = 0.2006432E+01 0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.864028    1.185888
  FORCE total and by dimension   20.540189    5.777510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.047811  see above
  kinetic energy EKIN   =        13.808254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239557 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1847: real time      0.2208
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135951.89 KBytes
  max/ min on nodes  :       6995.80       4298.36

    ORTHCH:  cpu time      0.2245: real time      0.2260
     LOOP+:  cpu time      8.7471: real time      8.8542


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7019: real time      2.7228
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8282: real time      2.8500

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2656243E-01  (-0.3307300E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.2708473 magnetization 

  free energy =  -0.179607434739E+04  energy without entropy=  -0.179607255340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.0285: real time      1.0365
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4544

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2598053E-02  (-0.3105807E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.2718274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058

  free energy =  -0.179607694545E+04  energy without entropy=  -0.179607510855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0939
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2011: real time      1.2527
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.7000

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6409231E-03  (-0.6770425E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.2717200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245  0.7245

  free energy =  -0.179607758637E+04  energy without entropy=  -0.179607583437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9725: real time      0.9801
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3325: real time      1.3424

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) : 0.2339366E-06  (-0.8248991E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.2717200 magnetization 

  free energy =  -0.179607758614E+04  energy without entropy=  -0.179607576286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0394: real time      0.0396
    FORNL :  cpu time      0.6148: real time      0.6183
    FORCOR:  cpu time      0.1176: real time      0.1180
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.07758614 eV

  energy  without entropy=    -1796.07576286  energy(sigma->0) =    -1796.07667450
 
 d Force = 0.2971919E-01[-0.429E-01, 0.102E+00]  d Energy = 0.2977503E-01-0.558E-04
 d Force = 0.1733371E+01[ 0.137E+01, 0.209E+01]  d Ewald  = 0.1733322E+01 0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.300334    1.171467
  FORCE total and by dimension   20.290410    5.276796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.077586  see above
  kinetic energy EKIN   =        13.837870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239716 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1925: real time      0.1997
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135950.30 KBytes
  max/ min on nodes  :       6996.10       4296.77

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.6409: real time      8.7568


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7309: real time      2.7519
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8568: real time      2.8787

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1941869E-02  (-0.4305125E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.2722359 magnetization 

  free energy =  -0.179607952824E+04  energy without entropy=  -0.179607848644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0655
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0242: real time      1.0319
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2523922E-02  (-0.2904834E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.2718467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.179608205216E+04  energy without entropy=  -0.179608121668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2038: real time      1.2129
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6146: real time      1.6265

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5660317E-03  (-0.5952207E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.2735945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133  0.6133

  free energy =  -0.179608261819E+04  energy without entropy=  -0.179608159677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      0.9870: real time      0.9953
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3437: real time      1.3544

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3490757E-04  (-0.7907622E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.2735945 magnetization 

  free energy =  -0.179608265310E+04  energy without entropy=  -0.179608171169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5860
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.08265310 eV

  energy  without entropy=    -1796.08171169  energy(sigma->0) =    -1796.08218239
 
 d Force = 0.5006020E-02[-0.674E-01, 0.774E-01]  d Energy = 0.5066963E-02-0.609E-04
 d Force = 0.1453607E+01[ 0.110E+01, 0.181E+01]  d Ewald  = 0.1453536E+01 0.707E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.742447    1.161563
  FORCE total and by dimension   20.118862    4.778072
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.082653  see above
  kinetic energy EKIN   =        13.842958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239695 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1863: real time      0.2376
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135949.38 KBytes
  max/ min on nodes  :       6995.31       4294.56

    ORTHCH:  cpu time      0.2264: real time      0.2279
     LOOP+:  cpu time      8.5914: real time      8.7138


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7670: real time      2.7892
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8941: real time      2.9172

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2045230E-01  (-0.3908790E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2745290 magnetization 

  free energy =  -0.179606216589E+04  energy without entropy=  -0.179606171774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0307: real time      1.0396
    ORTHCH:  cpu time      0.0639: real time      0.0644
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0650: real time      0.0657
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4876: real time      1.4998

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2354590E-02  (-0.2713648E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2746096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.179606452048E+04  energy without entropy=  -0.179606404211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0638
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2630: real time      0.2651
  RMM-DIIS:  cpu time      1.3060: real time      1.3160
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0610: real time      0.0615
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7696: real time      1.7836

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.5011497E-03  (-0.5292059E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2742712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171  0.7171

  free energy =  -0.179606502163E+04  energy without entropy=  -0.179606456578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0631
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2485: real time      0.2502
  RMM-DIIS:  cpu time      0.9935: real time      1.0020
    ORTHCH:  cpu time      0.0733: real time      0.0737
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3922: real time      1.4042

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.1047944E-04  (-0.7424977E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2742712 magnetization 

  free energy =  -0.179606503211E+04  energy without entropy=  -0.179606456304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0565
    FORLOC:  cpu time      0.0409: real time      0.0412
    FORNL :  cpu time      0.6268: real time      0.6305
    FORCOR:  cpu time      0.1063: real time      0.1067
    FORHAR:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.06503211 eV

  energy  without entropy=    -1796.06456304  energy(sigma->0) =    -1796.06479758
 
 d Force =-0.1764873E-01[-0.888E-01, 0.535E-01]  d Energy =-0.1762099E-01-0.277E-04
 d Force = 0.1178234E+01[ 0.825E+00, 0.153E+01]  d Ewald  = 0.1178151E+01 0.826E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.208294    1.155121
  FORCE total and by dimension   20.007286    4.297428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.065032  see above
  kinetic energy EKIN   =        13.825525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239507 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1911: real time      0.2007
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135944.59 KBytes
  max/ min on nodes  :       6995.09       4294.34

    ORTHCH:  cpu time      0.2307: real time      0.2322
     LOOP+:  cpu time      8.9531: real time      9.0350


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8263: real time      2.8483
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9637: real time      2.9867

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3866490E-01  (-0.3224958E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2752447 magnetization 

  free energy =  -0.179602635674E+04  energy without entropy=  -0.179602617283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0272: real time      1.0359
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2295451E-02  (-0.2619956E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2746804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.179602865219E+04  energy without entropy=  -0.179602851041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.1984: real time      1.2201
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6128: real time      1.6373

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5165433E-03  (-0.5408721E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2752739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931  0.6931

  free energy =  -0.179602916873E+04  energy without entropy=  -0.179602900280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.9066: real time      0.9136
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2680: real time      1.2775

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1716058E-04  (-0.6823770E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2752739 magnetization 

  free energy =  -0.179602918589E+04  energy without entropy=  -0.179602902153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5843: real time      0.5880
    FORCOR:  cpu time      0.1041: real time      0.1046
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.02918589 eV

  energy  without entropy=    -1796.02902153  energy(sigma->0) =    -1796.02910371
 
 d Force =-0.3590574E-01[-0.106E+00, 0.338E-01]  d Energy =-0.3584622E-01-0.595E-04
 d Force = 0.9169104E+00[ 0.571E+00, 0.126E+01]  d Ewald  = 0.9168328E+00 0.776E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.699632    1.151471
  FORCE total and by dimension   19.944067    4.253719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.029186  see above
  kinetic energy EKIN   =        13.789924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239262 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   354.738
 mean temperature <T/S>/<1/S>  :   354.738

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1947: real time      0.2109
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135939.80 KBytes
  max/ min on nodes  :       6995.73       4294.91

    ORTHCH:  cpu time      0.2401: real time      0.2416
     LOOP+:  cpu time      8.6727: real time      8.7691


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0794
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8478: real time      2.8704
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9924: real time      3.0160

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5146896E-01  (-0.3323533E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2758173 magnetization 

  free energy =  -0.179597769977E+04  energy without entropy=  -0.179597765484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0659
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.0350: real time      1.0431
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4569: real time      1.4678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2499733E-02  (-0.2881783E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2761130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914

  free energy =  -0.179598019951E+04  energy without entropy=  -0.179598014162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2344: real time      0.2363
  RMM-DIIS:  cpu time      1.4738: real time      1.4886
    ORTHCH:  cpu time      0.0733: real time      0.0738
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0748: real time      0.0755
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9295: real time      1.9480

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6733223E-03  (-0.6944961E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2757680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166  0.7166

  free energy =  -0.179598087283E+04  energy without entropy=  -0.179598081932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0158: real time      0.0159
    EDDIAG:  cpu time      0.3075: real time      0.3105
  RMM-DIIS:  cpu time      1.1691: real time      1.1814
    ORTHCH:  cpu time      0.0703: real time      0.0708
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6477

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.1282660E-04  (-0.7598592E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2757680 magnetization 

  free energy =  -0.179598088565E+04  energy without entropy=  -0.179598083202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0737: real time      0.0806
    FORLOC:  cpu time      0.0514: real time      0.0517
    FORNL :  cpu time      0.7423: real time      0.7478
    FORCOR:  cpu time      0.1259: real time      0.1267
    FORHAR:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.98088565 eV

  energy  without entropy=    -1795.98083202  energy(sigma->0) =    -1795.98085884
 
 d Force =-0.4843585E-01[-0.116E+00, 0.195E-01]  d Energy =-0.4830024E-01-0.136E-03
 d Force = 0.6757525E+00[ 0.338E+00, 0.101E+01]  d Ewald  = 0.6756829E+00 0.696E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.1050


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.352907    1.149190
  FORCE total and by dimension   19.904556    4.298176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.980886  see above
  kinetic energy EKIN   =        13.741826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239060 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.2200: real time      0.2552
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135944.28 KBytes
  max/ min on nodes  :       6997.18       4296.43

    ORTHCH:  cpu time      0.2834: real time      0.2861
     LOOP+:  cpu time      9.6988: real time      9.8448


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0673
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time      3.4950: real time      3.5300
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0707: real time      0.0712
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.6506: real time      3.6871

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5759569E-01  (-0.3896857E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2762858 magnetization 

  free energy =  -0.179592327714E+04  energy without entropy=  -0.179592326255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0684
    SETDIJ:  cpu time      0.0153: real time      0.0155
    EDDIAG:  cpu time      0.2912: real time      0.2943
  RMM-DIIS:  cpu time      1.2600: real time      1.2730
    ORTHCH:  cpu time      0.0710: real time      0.0716
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0733: real time      0.0742
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7802: real time      1.7997

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2292464E-02  (-0.2622805E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2756200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115

  free energy =  -0.179592556960E+04  energy without entropy=  -0.179592555888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0697
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.2990: real time      0.3021
  RMM-DIIS:  cpu time      1.4864: real time      1.5006
    ORTHCH:  cpu time      0.0674: real time      0.0680
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0687: real time      0.0692
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0281

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5734771E-03  (-0.5856496E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2756487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7456
  0.7456  0.7456

  free energy =  -0.179592614308E+04  energy without entropy=  -0.179592613084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2766: real time      0.2788
  RMM-DIIS:  cpu time      1.0358: real time      1.0448
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4678

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.1800027E-04  (-0.7158221E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2756487 magnetization 

  free energy =  -0.179592616108E+04  energy without entropy=  -0.179592614843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0625: real time      0.0630
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      0.6608: real time      0.6653
    FORCOR:  cpu time      0.1661: real time      0.1672
    FORHAR:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.92616108 eV

  energy  without entropy=    -1795.92614843  energy(sigma->0) =    -1795.92615476
 
 d Force =-0.5483846E-01[-0.121E+00, 0.114E-01]  d Energy =-0.5472457E-01-0.114E-03
 d Force = 0.4585065E+00[ 0.129E+00, 0.788E+00]  d Ewald  = 0.4584312E+00 0.753E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0910


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.255784    1.147668
  FORCE total and by dimension   19.878199    4.214862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.926161  see above
  kinetic energy EKIN   =        13.687322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238839 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.2429: real time      0.2529
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135945.68 KBytes
  max/ min on nodes  :       6995.05       4295.98

    ORTHCH:  cpu time      0.2870: real time      0.2906
     LOOP+:  cpu time     10.5508: real time     10.6674


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0683
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time      3.5302: real time      3.5657
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0784: real time      0.0789
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.6949: real time      3.7318

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5801323E-01  (-0.3518269E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2757570 magnetization 

  free energy =  -0.179586812986E+04  energy without entropy=  -0.179586812754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0640
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2710: real time      0.2731
  RMM-DIIS:  cpu time      1.1415: real time      1.1506
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219500E-02  (-0.2506177E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2756212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.179587034936E+04  energy without entropy=  -0.179587034629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0631
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2552: real time      0.2570
  RMM-DIIS:  cpu time      1.2721: real time      1.2823
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7223: real time      1.7356

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5198526E-03  (-0.5285254E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2752791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.7341  0.7341

  free energy =  -0.179587086921E+04  energy without entropy=  -0.179587086630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2424: real time      0.2441
  RMM-DIIS:  cpu time      0.9277: real time      0.9348
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3015: real time      1.3114

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1598761E-04  (-0.6811993E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2752791 magnetization 

  free energy =  -0.179587088520E+04  energy without entropy=  -0.179587088236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0543
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5975: real time      0.6049
    FORCOR:  cpu time      0.1015: real time      0.1044
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.87088520 eV

  energy  without entropy=    -1795.87088236  energy(sigma->0) =    -1795.87088378
 
 d Force =-0.5536128E-01[-0.120E+00, 0.932E-02]  d Energy =-0.5527589E-01-0.854E-04
 d Force = 0.2659526E+00[-0.555E-01, 0.587E+00]  d Ewald  = 0.2658768E+00 0.758E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.036890    1.146004
  FORCE total and by dimension   19.849365    4.007478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.870885  see above
  kinetic energy EKIN   =        13.632261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238624 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1904: real time      0.2264
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135950.05 KBytes
  max/ min on nodes  :       6995.84       4297.68

    ORTHCH:  cpu time      0.2809: real time      0.2827
     LOOP+:  cpu time      9.7496: real time      9.8760


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7714: real time      2.7919
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8982: real time      2.9198

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5327600E-01  (-0.3270021E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2747848 magnetization 

  free energy =  -0.179581759321E+04  energy without entropy=  -0.179581759264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0274: real time      1.0356
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2161504E-02  (-0.2422497E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2740567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.179581975472E+04  energy without entropy=  -0.179581975427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2112: real time      1.2210
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6364

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5216657E-03  (-0.5224528E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2739042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  0.7963  0.7963

  free energy =  -0.179582027638E+04  energy without entropy=  -0.179582027590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0646
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.9014: real time      0.9082
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2620: real time      1.2764

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.1758385E-04  (-0.6787857E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2739042 magnetization 

  free energy =  -0.179582029397E+04  energy without entropy=  -0.179582029345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5873
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82029397 eV

  energy  without entropy=    -1795.82029345  energy(sigma->0) =    -1795.82029371
 
 d Force =-0.5077355E-01[-0.114E+00, 0.128E-01]  d Energy =-0.5059123E-01-0.182E-03
 d Force = 0.9739036E-01[-0.216E+00, 0.411E+00]  d Ewald  = 0.9729524E-01 0.951E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.701641    1.143736
  FORCE total and by dimension   19.810096    3.682195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.820294  see above
  kinetic energy EKIN   =        13.581736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238558 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1918: real time      0.1998
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135941.09 KBytes
  max/ min on nodes  :       6990.56       4298.72

    ORTHCH:  cpu time      0.2245: real time      0.2260
     LOOP+:  cpu time      8.5993: real time      8.6785


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8598: real time      2.8816
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9850: real time      3.0078

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4479515E-01  (-0.3394903E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2728779 magnetization 

  free energy =  -0.179577548123E+04  energy without entropy=  -0.179577548115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0297: real time      1.0376
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2275064E-02  (-0.2495367E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2726514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.179577775630E+04  energy without entropy=  -0.179577775620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2830: real time      1.2936
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6937: real time      1.7070

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5917706E-03  (-0.5925032E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2724637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  0.7552  0.7552

  free energy =  -0.179577834807E+04  energy without entropy=  -0.179577834798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.9207: real time      0.9277
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3123: real time      1.3218

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.2169241E-04  (-0.6972091E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2724637 magnetization 

  free energy =  -0.179577836976E+04  energy without entropy=  -0.179577836967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5821: real time      0.5857
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.77836976 eV

  energy  without entropy=    -1795.77836967  energy(sigma->0) =    -1795.77836972
 
 d Force =-0.4206373E-01[-0.105E+00, 0.205E-01]  d Energy =-0.4192420E-01-0.140E-03
 d Force =-0.4952519E-01[-0.356E+00, 0.257E+00]  d Ewald  =-0.4963859E-01 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.266629    1.140855
  FORCE total and by dimension   19.760197    3.255690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.778370  see above
  kinetic energy EKIN   =        13.539865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238505 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1907: real time      0.1993
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135937.47 KBytes
  max/ min on nodes  :       6988.30       4299.93

    ORTHCH:  cpu time      0.2229: real time      0.2244
     LOOP+:  cpu time      8.7802: real time      8.8569


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8203: real time      2.8431
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9454: real time      2.9691

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3272350E-01  (-0.3119193E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2703554 magnetization 

  free energy =  -0.179574562457E+04  energy without entropy=  -0.179574562456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.1159: real time      1.1272
    ORTHCH:  cpu time      0.0568: real time      0.0591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5255: real time      1.5430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2194176E-02  (-0.2326149E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2700613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179574781875E+04  energy without entropy=  -0.179574781874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2312
  RMM-DIIS:  cpu time      1.2346: real time      1.2449
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6445: real time      1.6577

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5786453E-03  (-0.5799782E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2699050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7308
  0.7308  0.7308

  free energy =  -0.179574839739E+04  energy without entropy=  -0.179574839738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2513: real time      0.2529
  RMM-DIIS:  cpu time      0.8902: real time      0.8975
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2704: real time      1.2801

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.3073162E-04  (-0.6579319E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2699050 magnetization 

  free energy =  -0.179574842813E+04  energy without entropy=  -0.179574842811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5870
    FORCOR:  cpu time      0.1034: real time      0.1039
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.74842813 eV

  energy  without entropy=    -1795.74842811  energy(sigma->0) =    -1795.74842812
 
 d Force =-0.3012731E-01[-0.920E-01, 0.317E-01]  d Energy =-0.2994163E-01-0.186E-03
 d Force =-0.1778004E+00[-0.477E+00, 0.122E+00]  d Ewald  =-0.1779401E+00 0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0957


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.373149    1.137424
  FORCE total and by dimension   19.700759    3.368473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.748428  see above
  kinetic energy EKIN   =        13.509872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238556 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1847: real time      0.2251
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135946.77 KBytes
  max/ min on nodes  :       6986.55       4301.25

    ORTHCH:  cpu time      0.2230: real time      0.2247
     LOOP+:  cpu time      8.7450: real time      8.8800


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7470: real time      2.7683
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8743: real time      2.8965

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1804797E-01  (-0.2621850E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.2677068 magnetization 

  free energy =  -0.179573034942E+04  energy without entropy=  -0.179573034942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2654: real time      0.2673
  RMM-DIIS:  cpu time      1.0293: real time      1.0375
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4745: real time      1.4861

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1874319E-02  (-0.1993724E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.2673502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.179573222374E+04  energy without entropy=  -0.179573222374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2310
  RMM-DIIS:  cpu time      1.2365: real time      1.2465
    ORTHCH:  cpu time      0.0655: real time      0.0659
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6554: real time      1.6685

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4571252E-03  (-0.4580893E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.2672114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337  0.7337

  free energy =  -0.179573268087E+04  energy without entropy=  -0.179573268086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2456: real time      0.2473
  RMM-DIIS:  cpu time      0.8901: real time      0.8975
    ORTHCH:  cpu time      0.0575: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2641: real time      1.2743

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2620917E-04  (-0.5749685E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.2672114 magnetization 

  free energy =  -0.179573270708E+04  energy without entropy=  -0.179573270707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5805: real time      0.5842
    FORCOR:  cpu time      0.1025: real time      0.1031
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.73270708 eV

  energy  without entropy=    -1795.73270707  energy(sigma->0) =    -1795.73270708
 
 d Force =-0.1597694E-01[-0.774E-01, 0.454E-01]  d Energy =-0.1572105E-01-0.256E-03
 d Force =-0.2909856E+00[-0.585E+00, 0.288E-02]  d Ewald  =-0.2911548E+00 0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.434789    1.133427
  FORCE total and by dimension   19.631527    3.428924
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.732707  see above
  kinetic energy EKIN   =        13.493968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238739 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1890: real time      0.2003
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135957.52 KBytes
  max/ min on nodes  :       6987.35       4301.75

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.6060: real time      8.6861


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7704: real time      2.7925
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8971: real time      2.9201

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2753946E-02  (-0.2467596E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2640339 magnetization 

  free energy =  -0.179572992692E+04  energy without entropy=  -0.179572992692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0239: real time      1.0324
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1907545E-02  (-0.1997919E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2639331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.179573183447E+04  energy without entropy=  -0.179573183447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2452: real time      1.2555
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6553: real time      1.6682

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4641700E-03  (-0.4661272E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2639199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.179573229864E+04  energy without entropy=  -0.179573229864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      0.8611: real time      0.8683
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2282

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2997334E-04  (-0.5252545E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.2639199 magnetization 

  free energy =  -0.179573232861E+04  energy without entropy=  -0.179573232861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5876
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.73232861 eV

  energy  without entropy=    -1795.73232861  energy(sigma->0) =    -1795.73232861
 
 d Force =-0.6062230E-03[-0.618E-01, 0.606E-01]  d Energy =-0.3784669E-03-0.228E-03
 d Force =-0.3932012E+00[-0.682E+00,-0.104E+00]  d Ewald  =-0.3934038E+00 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.437709    1.128947
  FORCE total and by dimension   19.553928    3.425171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.732329  see above
  kinetic energy EKIN   =        13.493373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.238955 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1867: real time      0.2077
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135963.20 KBytes
  max/ min on nodes  :       6985.48       4303.61

    ORTHCH:  cpu time      0.2259: real time      0.2276
     LOOP+:  cpu time      8.5526: real time      8.6590


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0667
    SETDIJ:  cpu time      0.0502: real time      0.0504
     EDDAV:  cpu time      2.8550: real time      2.8785
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0370: real time      3.0618

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1300180E-01  (-0.2458122E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2604058 magnetization 

  free energy =  -0.179574530043E+04  energy without entropy=  -0.179574530043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2601: real time      0.2620
  RMM-DIIS:  cpu time      1.1024: real time      1.1110
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0616: real time      0.0622
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5650: real time      1.5771

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1772573E-02  (-0.1852110E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2602808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.179574707300E+04  energy without entropy=  -0.179574707300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2493: real time      0.2511
  RMM-DIIS:  cpu time      1.3111: real time      1.3270
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7489: real time      1.7679

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4394885E-03  (-0.4441157E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2603539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569  0.6569

  free energy =  -0.179574751249E+04  energy without entropy=  -0.179574751249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2387: real time      0.2420
  RMM-DIIS:  cpu time      0.8776: real time      0.8843
    ORTHCH:  cpu time      0.0586: real time      0.0591
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2480: real time      1.2590

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2596970E-04  (-0.4841042E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2603539 magnetization 

  free energy =  -0.179574753846E+04  energy without entropy=  -0.179574753846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0673: real time      0.0677
    FORLOC:  cpu time      0.0583: real time      0.0650
    FORNL :  cpu time      0.6021: real time      0.6059
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.74753846 eV

  energy  without entropy=    -1795.74753846  energy(sigma->0) =    -1795.74753846
 
 d Force = 0.1490964E-01[-0.464E-01, 0.763E-01]  d Energy = 0.1520985E-01-0.300E-03
 d Force =-0.4888119E+00[-0.775E+00,-0.203E+00]  d Ewald  =-0.4890356E+00 0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.390176    1.124127
  FORCE total and by dimension   19.470459    3.364237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.747538  see above
  kinetic energy EKIN   =        13.508231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239308 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1930: real time      0.2001
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135964.63 KBytes
  max/ min on nodes  :       6985.57       4303.80

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      9.0012: real time      9.0944


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7624: real time      2.7883
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8868: real time      2.9137

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2793260E-01  (-0.2516105E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2562366 magnetization 

  free energy =  -0.179577544509E+04  energy without entropy=  -0.179577544509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.0225: real time      1.0304
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1739486E-02  (-0.1847800E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2563254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.179577718458E+04  energy without entropy=  -0.179577718458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2219: real time      1.2317
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6482

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4071639E-03  (-0.4135093E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2564183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792  0.6792

  free energy =  -0.179577759174E+04  energy without entropy=  -0.179577759174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8938: real time      0.9029
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2536: real time      1.2652

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1855584E-04  (-0.4759207E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2564183 magnetization 

  free energy =  -0.179577761030E+04  energy without entropy=  -0.179577761030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5869
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.77761030 eV

  energy  without entropy=    -1795.77761030  energy(sigma->0) =    -1795.77761030
 
 d Force = 0.2973995E-01[-0.318E-01, 0.912E-01]  d Energy = 0.3007184E-01-0.332E-03
 d Force =-0.5824719E+00[-0.866E+00,-0.299E+00]  d Ewald  =-0.5827079E+00 0.236E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.395585    1.118689
  FORCE total and by dimension   19.376258    3.254312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.777610  see above
  kinetic energy EKIN   =        13.537848
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.239763 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   351.177
 mean temperature <T/S>/<1/S>  :   351.177

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1910: real time      0.2577
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135964.84 KBytes
  max/ min on nodes  :       6983.04       4304.28

    ORTHCH:  cpu time      0.2233: real time      0.2249
     LOOP+:  cpu time      8.5598: real time      8.6996


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8074: real time      2.8290
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0534
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9338: real time      2.9565

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4058050E-01  (-0.2473470E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2519692 magnetization 

  free energy =  -0.179581817224E+04  energy without entropy=  -0.179581817224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0254: real time      1.0332
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4615: real time      1.4721

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1846213E-02  (-0.1957712E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2522125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5949
  0.5949

  free energy =  -0.179582001846E+04  energy without entropy=  -0.179582001846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.2219: real time      1.2333
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6492

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4614415E-03  (-0.4681538E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2524761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834  0.6834

  free energy =  -0.179582047990E+04  energy without entropy=  -0.179582047990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0719
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.8742: real time      0.8810
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2412: real time      1.2547

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1981929E-04  (-0.5277128E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2524761 magnetization 

  free energy =  -0.179582049972E+04  energy without entropy=  -0.179582049972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5851
    FORCOR:  cpu time      0.1042: real time      0.1045
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82049972 eV

  energy  without entropy=    -1795.82049972  energy(sigma->0) =    -1795.82049972
 
 d Force = 0.4266522E-01[-0.196E-01, 0.105E+00]  d Energy = 0.4288942E-01-0.224E-03
 d Force =-0.6789961E+00[-0.962E+00,-0.396E+00]  d Ewald  =-0.6792347E+00 0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.352407    1.112714
  FORCE total and by dimension   19.272766    3.105625
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0111: real time      0.0111

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.820500  see above
  kinetic energy EKIN   =        13.580326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.240174 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2132: real time      0.2212
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135950.93 KBytes
  max/ min on nodes  :       6980.33       4305.19

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6588: real time      8.7379


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7655: real time      2.7866
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8909: real time      2.9129

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5029323E-01  (-0.2812608E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2476783 magnetization 

  free energy =  -0.179587077312E+04  energy without entropy=  -0.179587077312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0536: real time      1.0612
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4675: real time      1.4780

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1990910E-02  (-0.2150794E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2480992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.179587276403E+04  energy without entropy=  -0.179587276403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2280: real time      1.2372
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6410: real time      1.6529

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5254275E-03  (-0.5335804E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2482482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349  0.7349

  free energy =  -0.179587328946E+04  energy without entropy=  -0.179587328946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8875: real time      0.8941
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2672: real time      1.2763

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1721322E-04  (-0.6151600E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2482482 magnetization 

  free energy =  -0.179587330667E+04  energy without entropy=  -0.179587330667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.87330667 eV

  energy  without entropy=    -1795.87330667  energy(sigma->0) =    -1795.87330667
 
 d Force = 0.5251590E-01[-0.106E-01, 0.116E+00]  d Energy = 0.5280696E-01-0.291E-03
 d Force =-0.7827205E+00[-0.107E+01,-0.499E+00]  d Ewald  =-0.7829479E+00 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.252919    1.106492
  FORCE total and by dimension   19.165008    2.924273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.873307  see above
  kinetic energy EKIN   =        13.632598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.240708 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1842: real time      0.2402
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.98 KBytes
  max/ min on nodes  :       6979.48       4305.63

    ORTHCH:  cpu time      0.2233: real time      0.2250
     LOOP+:  cpu time      8.6043: real time      8.7258


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9278: real time      2.9516
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0517: real time      3.0763

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5638405E-01  (-0.3388327E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2433476 magnetization 

  free energy =  -0.179592967351E+04  energy without entropy=  -0.179592967351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0634
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.0272: real time      1.0353
    ORTHCH:  cpu time      0.0541: real time      0.0544
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4534

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1986536E-02  (-0.2142811E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2439021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.179593166004E+04  energy without entropy=  -0.179593166004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2543: real time      0.2561
  RMM-DIIS:  cpu time      1.2084: real time      1.2183
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0539: real time      0.0543
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6464: real time      1.6593

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4648672E-03  (-0.4667023E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2442838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  0.7631  0.7631

  free energy =  -0.179593212491E+04  energy without entropy=  -0.179593212491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0885
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2302
  RMM-DIIS:  cpu time      0.8846: real time      0.8916
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2694: real time      1.2797

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2236935E-04  (-0.6041238E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2442838 magnetization 

  free energy =  -0.179593214728E+04  energy without entropy=  -0.179593214728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.93214728 eV

  energy  without entropy=    -1795.93214728  energy(sigma->0) =    -1795.93214728
 
 d Force = 0.5859230E-01[-0.551E-02, 0.123E+00]  d Energy = 0.5884060E-01-0.248E-03
 d Force =-0.8973680E+00[-0.118E+01,-0.612E+00]  d Ewald  =-0.8975853E+00 0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102712    1.100201
  FORCE total and by dimension   19.056032    2.720682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.932147  see above
  kinetic energy EKIN   =        13.690906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.241241 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1854: real time      0.2082
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.17 KBytes
  max/ min on nodes  :       6976.77       4305.47

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.7432: real time      8.8359


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8463: real time      2.8679
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9703: real time      2.9927

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5777301E-01  (-0.2325276E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2384340 magnetization 

  free energy =  -0.179598989792E+04  energy without entropy=  -0.179598989792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0233: real time      1.0312
    ORTHCH:  cpu time      0.0548: real time      0.0550
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.0791: real time      0.0794
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4652: real time      1.4759

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1984262E-02  (-0.2113691E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2396175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.179599188218E+04  energy without entropy=  -0.179599188218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2435: real time      0.2450
  RMM-DIIS:  cpu time      1.2292: real time      1.2395
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6698

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5499484E-03  (-0.5540226E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2402468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672  0.6672

  free energy =  -0.179599243213E+04  energy without entropy=  -0.179599243213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8704: real time      0.8773
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2271: real time      1.2364

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2475033E-04  (-0.5623292E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2402468 magnetization 

  free energy =  -0.179599245688E+04  energy without entropy=  -0.179599245688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.1150: real time      1.1263
    FORCOR:  cpu time      0.1079: real time      0.1090
    FORHAR:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.99245688 eV

  energy  without entropy=    -1795.99245688  energy(sigma->0) =    -1795.99245688
 
 d Force = 0.6005413E-01[-0.537E-02, 0.125E+00]  d Energy = 0.6030960E-01-0.255E-03
 d Force =-0.1025518E+01[-0.131E+01,-0.738E+00]  d Ewald  =-0.1025712E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.909474    1.094209
  FORCE total and by dimension   18.952249    2.500602
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.992457  see above
  kinetic energy EKIN   =        13.750653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.241803 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1842: real time      0.2187
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.62 KBytes
  max/ min on nodes  :       6975.20       4305.80

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      9.1932: real time      9.3025


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7669: real time      2.7897
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0814: real time      0.0817
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9204: real time      2.9442

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5387501E-01  (-0.4078566E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2351316 magnetization 

  free energy =  -0.179604630714E+04  energy without entropy=  -0.179604630714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2652: real time      0.2673
  RMM-DIIS:  cpu time      1.0264: real time      1.0347
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2401252E-02  (-0.2511616E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2360183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.179604870839E+04  energy without entropy=  -0.179604870839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.2443: real time      1.2548
    ORTHCH:  cpu time      0.0688: real time      0.0693
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0789: real time      0.0798
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6982: real time      1.7139

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5702093E-03  (-0.5650966E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2366730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899  0.6899

  free energy =  -0.179604927860E+04  energy without entropy=  -0.179604927860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0695
    SETDIJ:  cpu time      0.0161: real time      0.0162
    EDDIAG:  cpu time      0.3109: real time      0.3133
  RMM-DIIS:  cpu time      1.0864: real time      1.0948
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5485: real time      1.5606

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.4177018E-04  (-0.6789278E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2366730 magnetization 

  free energy =  -0.179604932037E+04  energy without entropy=  -0.179604932037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0685: real time      0.0689
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.7012: real time      0.7057
    FORCOR:  cpu time      0.1192: real time      0.1199
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.04932037 eV

  energy  without entropy=    -1796.04932037  energy(sigma->0) =    -1796.04932037
 
 d Force = 0.5655297E-01[-0.101E-01, 0.123E+00]  d Energy = 0.5686350E-01-0.311E-03
 d Force =-0.1168337E+01[-0.146E+01,-0.877E+00]  d Ewald  =-0.1168513E+01 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.847006    1.088692
  FORCE total and by dimension   18.856695    2.270668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.049320  see above
  kinetic energy EKIN   =        13.806892
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.242428 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2110: real time      0.2195
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135950.77 KBytes
  max/ min on nodes  :       6974.78       4309.40

    ORTHCH:  cpu time      0.2531: real time      0.2548
     LOOP+:  cpu time      9.2197: real time      9.3057


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.4033: real time      3.4317
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      0.0825: real time      0.0831
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.5678: real time      3.5976

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4596366E-01  (-0.3034879E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2316392 magnetization 

  free energy =  -0.179609524227E+04  energy without entropy=  -0.179609524227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0717
    SETDIJ:  cpu time      0.0165: real time      0.0165
    EDDIAG:  cpu time      0.3212: real time      0.3244
  RMM-DIIS:  cpu time      1.4890: real time      1.5021
    ORTHCH:  cpu time      0.1122: real time      0.1133
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0778: real time      0.0783
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0922: real time      2.1113

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2047312E-02  (-0.2165760E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2327791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444

  free energy =  -0.179609728958E+04  energy without entropy=  -0.179609728958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.2924: real time      0.2947
  RMM-DIIS:  cpu time      1.4324: real time      1.4453
    ORTHCH:  cpu time      0.0688: real time      0.0694
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0791: real time      0.0799
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9598: real time      1.9770

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4871581E-03  (-0.4883106E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2334182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804  0.6804

  free energy =  -0.179609777674E+04  energy without entropy=  -0.179609777674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0697
    SETDIJ:  cpu time      0.0166: real time      0.0167
    EDDIAG:  cpu time      0.3156: real time      0.3189
  RMM-DIIS:  cpu time      1.1859: real time      1.2013
    ORTHCH:  cpu time      0.0699: real time      0.0704
       DOS:  cpu time      0.0038: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.6608: real time      1.6808

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2850878E-04  (-0.5624934E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.2334182 magnetization 

  free energy =  -0.179609780524E+04  energy without entropy=  -0.179609780524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0795: real time      0.0805
    FORLOC:  cpu time      0.0564: real time      0.0567
    FORNL :  cpu time      0.8175: real time      0.8242
    FORCOR:  cpu time      0.1356: real time      0.1363
    FORHAR:  cpu time      0.0696: real time      0.0699
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.09780524 eV

  energy  without entropy=    -1796.09780524  energy(sigma->0) =    -1796.09780524
 
 d Force = 0.4820235E-01[-0.196E-01, 0.116E+00]  d Energy = 0.4848487E-01-0.283E-03
 d Force =-0.1325553E+01[-0.162E+01,-0.103E+01]  d Ewald  =-0.1325697E+01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0938


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.203170    1.083728
  FORCE total and by dimension   18.770716    2.623286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.097805  see above
  kinetic energy EKIN   =        13.854785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.243020 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2265: real time      0.2665
    FEWALD:  cpu time      0.0089: real time      0.0090

 real space projection operators:
  total allocation   :     135952.58 KBytes
  max/ min on nodes  :       6974.48       4307.45

    ORTHCH:  cpu time      0.3059: real time      0.3080
     LOOP+:  cpu time     11.1035: real time     11.2484


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0696
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time      3.3344: real time      3.3616
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.4849: real time      3.5133

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3262093E-01  (-0.3109770E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2290951 magnetization 

  free energy =  -0.179613039767E+04  energy without entropy=  -0.179613039767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2530: real time      0.2548
  RMM-DIIS:  cpu time      1.0950: real time      1.1036
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5430: real time      1.5549

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2092670E-02  (-0.2207771E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2299912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.179613249034E+04  energy without entropy=  -0.179613249034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2447: real time      0.2463
  RMM-DIIS:  cpu time      1.2678: real time      1.2775
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7007: real time      1.7132

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4856094E-03  (-0.4887533E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2306058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915  0.6915

  free energy =  -0.179613297595E+04  energy without entropy=  -0.179613297595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2383: real time      0.2399
  RMM-DIIS:  cpu time      0.8728: real time      0.8796
    ORTHCH:  cpu time      0.0576: real time      0.0581
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2409: real time      1.2504

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2516181E-04  (-0.5773153E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2306058 magnetization 

  free energy =  -0.179613300111E+04  energy without entropy=  -0.179613300111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5950: real time      0.5987
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.13300111 eV

  energy  without entropy=    -1796.13300111  energy(sigma->0) =    -1796.13300111
 
 d Force = 0.3499854E-01[-0.340E-01, 0.104E+00]  d Energy = 0.3519587E-01-0.197E-03
 d Force =-0.1495493E+01[-0.179E+01,-0.120E+01]  d Ewald  =-0.1495599E+01 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.478978    1.079550
  FORCE total and by dimension   18.698361    2.941423
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.133001  see above
  kinetic energy EKIN   =        13.889497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.243504 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1855: real time      0.2243
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135962.16 KBytes
  max/ min on nodes  :       6971.70       4308.44

    ORTHCH:  cpu time      0.2264: real time      0.2278
     LOOP+:  cpu time      9.3503: real time      9.4632


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7791: real time      2.8010
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9061: real time      2.9289

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1490950E-01  (-0.2833340E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2261111 magnetization 

  free energy =  -0.179614788544E+04  energy without entropy=  -0.179614788544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0647
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2327
  RMM-DIIS:  cpu time      1.0233: real time      1.0316
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4523

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2083991E-02  (-0.2205528E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2273065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.179614996944E+04  energy without entropy=  -0.179614996944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.2174: real time      1.2272
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6427

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4983551E-03  (-0.4984491E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2279746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.7144  0.7144

  free energy =  -0.179615046779E+04  energy without entropy=  -0.179615046779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.9145: real time      0.9222
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2712: real time      1.2815

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2795844E-04  (-0.6163944E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2279746 magnetization 

  free energy =  -0.179615049575E+04  energy without entropy=  -0.179615049575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5879
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.15049575 eV

  energy  without entropy=    -1796.15049575  energy(sigma->0) =    -1796.15049575
 
 d Force = 0.1726732E-01[-0.527E-01, 0.873E-01]  d Energy = 0.1749464E-01-0.227E-03
 d Force =-0.1675005E+01[-0.198E+01,-0.137E+01]  d Ewald  =-0.1675073E+01 0.682E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.671140    1.076167
  FORCE total and by dimension   18.639758    3.206244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.150496  see above
  kinetic energy EKIN   =        13.906506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.243990 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1921: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.77 KBytes
  max/ min on nodes  :       6971.16       4309.69

    ORTHCH:  cpu time      0.2231: real time      0.2247
     LOOP+:  cpu time      8.5896: real time      8.6729


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8357: real time      2.8588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9626: real time      2.9866

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6767421E-02  (-0.2924543E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2245162 magnetization 

  free energy =  -0.179614370037E+04  energy without entropy=  -0.179614370037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0802
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2302
  RMM-DIIS:  cpu time      1.0816: real time      1.0909
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5127: real time      1.5250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2046744E-02  (-0.2159663E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2255373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5887
  0.5887

  free energy =  -0.179614574711E+04  energy without entropy=  -0.179614574711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.2584: real time      1.2689
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6673: real time      1.6807

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5063808E-03  (-0.5094118E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2262079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884  0.6884

  free energy =  -0.179614625350E+04  energy without entropy=  -0.179614625349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8850: real time      0.8919
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2421: real time      1.2518

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2711557E-04  (-0.5918266E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2262079 magnetization 

  free energy =  -0.179614628061E+04  energy without entropy=  -0.179614628061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0489
    FORLOC:  cpu time      0.0379: real time      0.0385
    FORNL :  cpu time      0.5877: real time      0.5913
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.14628061 eV

  energy  without entropy=    -1796.14628061  energy(sigma->0) =    -1796.14628061
 
 d Force =-0.4516617E-02[-0.755E-01, 0.665E-01]  d Energy =-0.4215139E-02-0.301E-03
 d Force =-0.1859499E+01[-0.216E+01,-0.156E+01]  d Ewald  =-0.1859536E+01 0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.786190    1.074106
  FORCE total and by dimension   18.604056    3.420816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.146281  see above
  kinetic energy EKIN   =        13.901783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.244497 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1912: real time      0.1983
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.90 KBytes
  max/ min on nodes  :       6969.66       4311.57

    ORTHCH:  cpu time      0.2221: real time      0.2236
     LOOP+:  cpu time      8.7307: real time      8.8303


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6961: real time      2.7162
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8223: real time      2.8433

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3215542E-01  (-0.4332485E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2236584 magnetization 

  free energy =  -0.179611409807E+04  energy without entropy=  -0.179611409807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0249: real time      1.0326
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4587: real time      1.4691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2268953E-02  (-0.2383314E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2243373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.179611636703E+04  energy without entropy=  -0.179611636702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2362
  RMM-DIIS:  cpu time      1.2381: real time      1.2479
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6664

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5289888E-03  (-0.5244704E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2246754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013  0.7013

  free energy =  -0.179611689601E+04  energy without entropy=  -0.179611689601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.8827: real time      0.8899
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2432: real time      1.2528

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3670301E-04  (-0.6578728E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2246754 magnetization 

  free energy =  -0.179611693272E+04  energy without entropy=  -0.179611693271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6265: real time      0.6302
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.11693272 eV

  energy  without entropy=    -1796.11693271  energy(sigma->0) =    -1796.11693271
 
 d Force =-0.2965635E-01[-0.101E+00, 0.420E-01]  d Energy =-0.2934789E-01-0.308E-03
 d Force =-0.2042978E+01[-0.235E+01,-0.174E+01]  d Ewald  =-0.2042982E+01 0.386E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.839208    1.073448
  FORCE total and by dimension   18.592663    3.587966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.116933  see above
  kinetic energy EKIN   =        13.871987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.244946 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   356.765
 mean temperature <T/S>/<1/S>  :   356.765

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1944: real time      0.2086
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135938.91 KBytes
  max/ min on nodes  :       6971.38       4312.32

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5709: real time      8.6510


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7773: real time      2.7986
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9029: real time      2.9253

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5965411E-01  (-0.3095436E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2219001 magnetization 

  free energy =  -0.179605724190E+04  energy without entropy=  -0.179605724186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      1.0262: real time      1.0340
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2367255E-02  (-0.2477329E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2232158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.179605960915E+04  energy without entropy=  -0.179605960911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2206: real time      1.2300
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6431

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6302958E-03  (-0.6264098E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2241326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.6630  0.6630

  free energy =  -0.179606023945E+04  energy without entropy=  -0.179606023941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      0.9258: real time      0.9327
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2830: real time      1.2924

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.4077882E-04  (-0.6547607E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2241326 magnetization 

  free energy =  -0.179606028023E+04  energy without entropy=  -0.179606028019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5784: real time      0.5819
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.06028023 eV

  energy  without entropy=    -1796.06028019  energy(sigma->0) =    -1796.06028021
 
 d Force =-0.5700925E-01[-0.129E+00, 0.151E-01]  d Energy =-0.5665249E-01-0.357E-03
 d Force =-0.2218139E+01[-0.252E+01,-0.192E+01]  d Ewald  =-0.2218105E+01-0.337E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.854249    1.074904
  FORCE total and by dimension   18.617890    3.712102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0013

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.060280  see above
  kinetic energy EKIN   =        13.814932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245349 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1845: real time      0.2155
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135944.62 KBytes
  max/ min on nodes  :       6970.48       4312.60

    ORTHCH:  cpu time      0.2220: real time      0.2237
     LOOP+:  cpu time      8.5855: real time      8.6894


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.0164: real time      3.0493
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1425: real time      3.1764

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8794018E-01  (-0.3666539E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2228279 magnetization 

  free energy =  -0.179597229927E+04  energy without entropy=  -0.179597229896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0618
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0212: real time      1.0288
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2302627E-02  (-0.2412278E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2232329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.179597460190E+04  energy without entropy=  -0.179597460159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2414: real time      1.2506
    ORTHCH:  cpu time      0.0628: real time      0.0631
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6579: real time      1.6701

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5732789E-03  (-0.5714032E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2234740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853  0.6853

  free energy =  -0.179597517518E+04  energy without entropy=  -0.179597517488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9118: real time      0.9209
    ORTHCH:  cpu time      0.0653: real time      0.0656
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2763: real time      1.2879

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3916884E-04  (-0.6496728E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2234740 magnetization 

  free energy =  -0.179597521435E+04  energy without entropy=  -0.179597521405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5807: real time      0.5842
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.97521435 eV

  energy  without entropy=    -1795.97521405  energy(sigma->0) =    -1795.97521420
 
 d Force =-0.8538551E-01[-0.158E+00,-0.130E-01]  d Energy =-0.8506588E-01-0.320E-03
 d Force =-0.2376591E+01[-0.268E+01,-0.208E+01]  d Ewald  =-0.2376533E+01-0.573E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.856478    1.079118
  FORCE total and by dimension   18.690875    3.793656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.975214  see above
  kinetic energy EKIN   =        13.729617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245597 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1911: real time      0.1990
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135945.23 KBytes
  max/ min on nodes  :       6967.06       4313.94

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.8500: real time      8.9409


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0732
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      2.9033: real time      2.9255
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0436: real time      3.0666

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1151615E+00  (-0.2672947E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2228940 magnetization 

  free energy =  -0.179586001363E+04  energy without entropy=  -0.179586001141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0254: real time      1.0330
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010013E-02  (-0.2107396E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2235900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179586202365E+04  energy without entropy=  -0.179586202131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2176: real time      1.2270
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6381

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5482497E-03  (-0.5517482E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2240198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639  0.6639

  free energy =  -0.179586257190E+04  energy without entropy=  -0.179586256961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8814: real time      0.8881
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2419: real time      1.2509

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3239497E-04  (-0.5547967E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2240198 magnetization 

  free energy =  -0.179586260429E+04  energy without entropy=  -0.179586260207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.86260429 eV

  energy  without entropy=    -1795.86260207  energy(sigma->0) =    -1795.86260318
 
 d Force =-0.1130062E+00[-0.185E+00,-0.411E-01]  d Energy =-0.1126101E+00-0.396E-03
 d Force =-0.2509056E+01[-0.281E+01,-0.221E+01]  d Ewald  =-0.2508976E+01-0.804E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.870644    1.086685
  FORCE total and by dimension   18.821937    3.833987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.862604  see above
  kinetic energy EKIN   =        13.616818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245787 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1813: real time      0.2269
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135956.17 KBytes
  max/ min on nodes  :       6964.08       4315.84

    ORTHCH:  cpu time      0.2212: real time      0.2227
     LOOP+:  cpu time      8.6763: real time      8.7884


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.4524: real time      3.4868
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0744: real time      0.0749
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.5994: real time      3.6349

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1396760E+00  (-0.3311928E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2251305 magnetization 

  free energy =  -0.179572289593E+04  energy without entropy=  -0.179572288075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0690
    SETDIJ:  cpu time      0.0161: real time      0.0162
    EDDIAG:  cpu time      0.3130: real time      0.3164
  RMM-DIIS:  cpu time      1.2362: real time      1.2460
    ORTHCH:  cpu time      0.0656: real time      0.0675
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0670: real time      0.0675
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7701: real time      1.7867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2042511E-02  (-0.2140456E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2246980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.179572493844E+04  energy without entropy=  -0.179572492335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2748: real time      0.2769
  RMM-DIIS:  cpu time      1.3658: real time      1.3777
    ORTHCH:  cpu time      0.0721: real time      0.0726
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0745: real time      0.0750
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8681: real time      1.8838

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4694171E-03  (-0.4702867E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2244908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759  0.6759

  free energy =  -0.179572540786E+04  energy without entropy=  -0.179572539291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0911
    SETDIJ:  cpu time      0.0154: real time      0.0154
    EDDIAG:  cpu time      0.3065: real time      0.3094
  RMM-DIIS:  cpu time      1.0733: real time      1.0843
    ORTHCH:  cpu time      0.0712: real time      0.0718
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5572: real time      1.5729

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3080235E-04  (-0.5555631E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2244908 magnetization 

  free energy =  -0.179572543866E+04  energy without entropy=  -0.179572542373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0740: real time      0.0751
    FORLOC:  cpu time      0.0521: real time      0.0523
    FORNL :  cpu time      0.7598: real time      0.7663
    FORCOR:  cpu time      0.1304: real time      0.1311
    FORHAR:  cpu time      0.0665: real time      0.0669
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.72543866 eV

  energy  without entropy=    -1795.72542373  energy(sigma->0) =    -1795.72543120
 
 d Force =-0.1375791E+00[-0.209E+00,-0.666E-01]  d Energy =-0.1371656E+00-0.413E-03
 d Force =-0.2606299E+01[-0.290E+01,-0.232E+01]  d Ewald  =-0.2606206E+01-0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0907


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.908528    1.097310
  FORCE total and by dimension   19.005961    3.831207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.725439  see above
  kinetic energy EKIN   =        13.479578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245861 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2689: real time      0.3259
    FEWALD:  cpu time      0.0220: real time      0.0221

 real space projection operators:
  total allocation   :     135949.41 KBytes
  max/ min on nodes  :       6963.77       4316.35

    ORTHCH:  cpu time      0.2829: real time      0.2882
     LOOP+:  cpu time     10.5710: real time     10.7298


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time      3.6099: real time      3.6468
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0698: real time      0.0703
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7708: real time      3.8090

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1589522E+00  (-0.2197542E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2256378 magnetization 

  free energy =  -0.179556645561E+04  energy without entropy=  -0.179556636701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0662
    SETDIJ:  cpu time      0.0363: real time      0.0365
    EDDIAG:  cpu time      0.2932: real time      0.2956
  RMM-DIIS:  cpu time      1.1713: real time      1.1886
    ORTHCH:  cpu time      0.0622: real time      0.0626
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0638: real time      0.0642
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6945: real time      1.7159

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832959E-02  (-0.1918440E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2259278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.179556828857E+04  energy without entropy=  -0.179556820001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0637
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2681: real time      0.2700
  RMM-DIIS:  cpu time      1.3272: real time      1.3379
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7957: real time      1.8097

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4650644E-03  (-0.4698521E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2262673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259  0.6259

  free energy =  -0.179556875363E+04  energy without entropy=  -0.179556866639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2521: real time      0.2539
  RMM-DIIS:  cpu time      0.8807: real time      0.8874
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2684: real time      1.2778

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2697782E-04  (-0.4928216E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2262673 magnetization 

  free energy =  -0.179556878061E+04  energy without entropy=  -0.179556869444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0411: real time      0.0413
    FORNL :  cpu time      0.6758: real time      0.6802
    FORCOR:  cpu time      0.1062: real time      0.1065
    FORHAR:  cpu time      0.0522: real time      0.0523
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.56878061 eV

  energy  without entropy=    -1795.56869444  energy(sigma->0) =    -1795.56873752
 
 d Force =-0.1570172E+00[-0.226E+00,-0.875E-01]  d Energy =-0.1566581E+00-0.359E-03
 d Force =-0.2660387E+01[-0.294E+01,-0.238E+01]  d Ewald  =-0.2660281E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.967074    1.110953
  FORCE total and by dimension   19.242270    3.783464
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.568781  see above
  kinetic energy EKIN   =        13.323022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245758 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1882: real time      0.2241
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135951.19 KBytes
  max/ min on nodes  :       6960.48       4316.00

    ORTHCH:  cpu time      0.2337: real time      0.2352
     LOOP+:  cpu time     10.0117: real time     10.1432


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0117
     EDDAV:  cpu time      4.5346: real time      4.5600
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.6593: real time      4.6857

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1715855E+00  (-0.3545366E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2289186 magnetization 

  free energy =  -0.179539716808E+04  energy without entropy=  -0.179539675915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      1.0213: real time      1.0292
    ORTHCH:  cpu time      0.0545: real time      0.0552
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2146564E-02  (-0.2269593E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2280311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.179539931465E+04  energy without entropy=  -0.179539893289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2859: real time      1.2971
    ORTHCH:  cpu time      0.0725: real time      0.0732
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0772
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7395: real time      1.7542

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4847156E-03  (-0.4890339E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2277086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.179539979936E+04  energy without entropy=  -0.179539941994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0989: real time      0.0997
    SETDIJ:  cpu time      0.0159: real time      0.0161
    EDDIAG:  cpu time      0.3071: real time      0.3098
  RMM-DIIS:  cpu time      1.0619: real time      1.0707
    ORTHCH:  cpu time      0.0652: real time      0.0656
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5499: real time      1.5627

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2498081E-04  (-0.6112260E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2277086 magnetization 

  free energy =  -0.179539982435E+04  energy without entropy=  -0.179539944022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0671: real time      0.0676
    FORLOC:  cpu time      0.0478: real time      0.0479
    FORNL :  cpu time      0.6967: real time      0.7013
    FORCOR:  cpu time      0.1169: real time      0.1176
    FORHAR:  cpu time      0.0592: real time      0.0594
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.39982435 eV

  energy  without entropy=    -1795.39944022  energy(sigma->0) =    -1795.39963228
 
 d Force =-0.1694054E+00[-0.237E+00,-0.102E+00]  d Energy =-0.1689563E+00-0.449E-03
 d Force =-0.2665282E+01[-0.294E+01,-0.239E+01]  d Ewald  =-0.2665146E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.021883    1.126505
  FORCE total and by dimension   19.511641    3.682399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.399824  see above
  kinetic energy EKIN   =        13.154160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245664 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.2016: real time      0.2435
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135934.54 KBytes
  max/ min on nodes  :       6957.38       4317.90

    ORTHCH:  cpu time      0.2514: real time      0.2531
     LOOP+:  cpu time     10.9379: real time     11.0591


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      3.0462: real time      3.0710
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1800: real time      3.2059

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1762634E+00  (-0.2371787E-02)
 number of electron    1200.0000049 magnetization 
 augmentation part      -32.2305424 magnetization 

  free energy =  -0.179522353594E+04  energy without entropy=  -0.179522217715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2391: real time      0.2408
  RMM-DIIS:  cpu time      1.0500: real time      1.0578
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0055
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4888

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2314300E-02  (-0.2434118E-02)
 number of electron    1200.0000049 magnetization 
 augmentation part      -32.2302119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.179522585024E+04  energy without entropy=  -0.179522465313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2312: real time      1.2408
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6594

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.6499934E-03  (-0.6551101E-03)
 number of electron    1200.0000049 magnetization 
 augmentation part      -32.2305353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813  0.6813

  free energy =  -0.179522650023E+04  energy without entropy=  -0.179522529797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8993: real time      0.9063
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2593: real time      1.2687

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3130691E-04  (-0.6451913E-04)
 number of electron    1200.0000049 magnetization 
 augmentation part      -32.2305353 magnetization 

  free energy =  -0.179522653154E+04  energy without entropy=  -0.179522532155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6085: real time      0.6121
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.22653154 eV

  energy  without entropy=    -1795.22532155  energy(sigma->0) =    -1795.22592654
 
 d Force =-0.1736433E+00[-0.239E+00,-0.108E+00]  d Energy =-0.1732928E+00-0.351E-03
 d Force =-0.2618269E+01[-0.288E+01,-0.235E+01]  d Ewald  =-0.2618110E+01-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.040372    1.142625
  FORCE total and by dimension   19.790848    3.520700
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.226532  see above
  kinetic energy EKIN   =        12.981083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245448 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1924: real time      0.2002
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135941.65 KBytes
  max/ min on nodes  :       6956.80       4318.64

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.9323: real time      9.0156


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7835: real time      2.8047
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9087: real time      2.9308

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1715425E+00  (-0.3909340E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2350991 magnetization 

  free energy =  -0.179505495772E+04  energy without entropy=  -0.179505211312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.0461: real time      1.0540
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4625: real time      1.4732

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2190960E-02  (-0.2329365E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2335992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.179505714868E+04  energy without entropy=  -0.179505454641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.2191: real time      1.2285
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6431

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5231131E-03  (-0.5273211E-03)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2333303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.179505767179E+04  energy without entropy=  -0.179505500941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0818
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8862: real time      0.8932
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2463: real time      1.2750

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2410528E-04  (-0.6065749E-04)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2333303 magnetization 

  free energy =  -0.179505769590E+04  energy without entropy=  -0.179505504212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      0.6031: real time      0.6068
    FORCOR:  cpu time      0.1022: real time      0.1027
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.05769590 eV

  energy  without entropy=    -1795.05504212  energy(sigma->0) =    -1795.05636901
 
 d Force =-0.1691710E+00[-0.233E+00,-0.106E+00]  d Energy =-0.1688356E+00-0.335E-03
 d Force =-0.2520495E+01[-0.278E+01,-0.226E+01]  d Ewald  =-0.2520308E+01-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.985987    1.157625
  FORCE total and by dimension   20.050646    3.287566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.057696  see above
  kinetic energy EKIN   =        12.812436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245260 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1925: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.28 KBytes
  max/ min on nodes  :       6955.23       4319.43

    ORTHCH:  cpu time      0.2710: real time      0.2727
     LOOP+:  cpu time      8.6750: real time      8.7682


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8830: real time      2.9075
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0100: real time      3.0356

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1588078E+00  (-0.3349721E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2368189 magnetization 

  free energy =  -0.179489886403E+04  energy without entropy=  -0.179489446249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0351: real time      1.0435
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4480: real time      1.4592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2065988E-02  (-0.2160010E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2374361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.179490093001E+04  energy without entropy=  -0.179489623568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.2135: real time      1.2253
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6393

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4859187E-03  (-0.4866958E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2371622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444  0.6444

  free energy =  -0.179490141593E+04  energy without entropy=  -0.179489688790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.8732: real time      0.8814
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2401

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3685213E-04  (-0.5681608E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2371622 magnetization 

  free energy =  -0.179490145278E+04  energy without entropy=  -0.179489682598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5800: real time      0.5835
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.90145278 eV

  energy  without entropy=    -1794.89682598  energy(sigma->0) =    -1794.89913938
 
 d Force =-0.1566339E+00[-0.218E+00,-0.948E-01]  d Energy =-0.1562431E+00-0.391E-03
 d Force =-0.2377011E+01[-0.263E+01,-0.213E+01]  d Ewald  =-0.2376784E+01-0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.832869    1.170172
  FORCE total and by dimension   20.267966    2.974826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.901453  see above
  kinetic energy EKIN   =        12.656223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245229 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1855: real time      0.2309
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135943.91 KBytes
  max/ min on nodes  :       6955.21       4321.38

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.6474: real time      8.7665


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0120
     EDDAV:  cpu time      2.8070: real time      2.8353
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9324: real time      2.9619

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1401772E+00  (-0.3126692E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.2410591 magnetization 

  free energy =  -0.179476123875E+04  energy without entropy=  -0.179475490198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0431: real time      1.0509
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0650: real time      0.0653
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4679: real time      1.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037805E-02  (-0.2164784E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.2412467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.179476327656E+04  energy without entropy=  -0.179475655581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      1.3408: real time      1.3513
    ORTHCH:  cpu time      0.0606: real time      0.0611
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0637: real time      0.0641
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7668: real time      1.7805

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5137697E-03  (-0.5176912E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.2403535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108  0.6108

  free energy =  -0.179476379033E+04  energy without entropy=  -0.179475729596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0623
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2552: real time      0.2569
  RMM-DIIS:  cpu time      0.9339: real time      0.9409
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3253: real time      1.3351

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3146750E-04  (-0.5502122E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.2403535 magnetization 

  free energy =  -0.179476382180E+04  energy without entropy=  -0.179475709441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0596
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6269: real time      0.6307
    FORCOR:  cpu time      0.1082: real time      0.1087
    FORHAR:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.76382180 eV

  energy  without entropy=    -1794.75709441  energy(sigma->0) =    -1794.76045810
 
 d Force =-0.1380484E+00[-0.199E+00,-0.773E-01]  d Energy =-0.1376310E+00-0.417E-03
 d Force =-0.2196399E+01[-0.244E+01,-0.195E+01]  d Ewald  =-0.2196131E+01-0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.666273    1.179439
  FORCE total and by dimension   20.428490    2.858839
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.763822  see above
  kinetic energy EKIN   =        12.518457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245365 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   341.759
 mean temperature <T/S>/<1/S>  :   341.759

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1954: real time      0.2630
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135934.43 KBytes
  max/ min on nodes  :       6955.60       4320.74

    ORTHCH:  cpu time      0.2368: real time      0.2383
     LOOP+:  cpu time      8.9238: real time      9.0897


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8433: real time      2.8647
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9713: real time      2.9935

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1182912E+00  (-0.3667002E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.2431873 magnetization 

  free energy =  -0.179464549917E+04  energy without entropy=  -0.179463725496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0880
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2312
  RMM-DIIS:  cpu time      1.0262: real time      1.0341
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4654: real time      1.4762

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2344903E-02  (-0.2470258E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.2461988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5964
  0.5964

  free energy =  -0.179464784408E+04  energy without entropy=  -0.179463835030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0658
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2223: real time      1.2320
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6336: real time      1.6514

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6350896E-03  (-0.6432982E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.2434056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4360
  0.4360  0.4360

  free energy =  -0.179464847917E+04  energy without entropy=  -0.179464029480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      0.9124: real time      0.9197
    ORTHCH:  cpu time      0.0577: real time      0.0583
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2689: real time      1.2790

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.4152564E-04  (-0.6587943E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.2434056 magnetization 

  free energy =  -0.179464852069E+04  energy without entropy=  -0.179463969885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5801: real time      0.5836
    FORCOR:  cpu time      0.1031: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.64852069 eV

  energy  without entropy=    -1794.63969885  energy(sigma->0) =    -1794.64410977
 
 d Force =-0.1157942E+00[-0.176E+00,-0.554E-01]  d Energy =-0.1153011E+00-0.493E-03
 d Force =-0.1989541E+01[-0.223E+01,-0.174E+01]  d Ewald  =-0.1989240E+01-0.301E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.589713    1.185103
  FORCE total and by dimension   20.526582    2.947837
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.648521  see above
  kinetic energy EKIN   =        12.402793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.245728 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1935: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135931.43 KBytes
  max/ min on nodes  :       6956.56       4322.39

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6833: real time      8.7621


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7046: real time      2.7262
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8290: real time      2.8515

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9502567E-01  (-0.4320484E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2484595 magnetization 

  free energy =  -0.179455345350E+04  energy without entropy=  -0.179454288902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0602: real time      1.0716
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4712: real time      1.4856

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2294319E-02  (-0.2497323E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2483043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.179455574781E+04  energy without entropy=  -0.179454503596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0947
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2255: real time      0.2272
  RMM-DIIS:  cpu time      1.2431: real time      1.2646
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6848: real time      1.7092

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5692781E-03  (-0.5704648E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2475143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  0.7218  0.7218

  free energy =  -0.179455631709E+04  energy without entropy=  -0.179454579595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2317
  RMM-DIIS:  cpu time      0.9080: real time      0.9154
    ORTHCH:  cpu time      0.0558: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2662: real time      1.2772

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.2819543E-04  (-0.7010578E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2475143 magnetization 

  free energy =  -0.179455634529E+04  energy without entropy=  -0.179454544897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5893: real time      0.5929
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.55634529 eV

  energy  without entropy=    -1794.54544897  energy(sigma->0) =    -1794.55089713
 
 d Force =-0.9262314E-01[-0.153E+00,-0.318E-01]  d Energy =-0.9217540E-01-0.448E-03
 d Force =-0.1767772E+01[-0.201E+01,-0.152E+01]  d Ewald  =-0.1767446E+01-0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486707    1.187601
  FORCE total and by dimension   20.569848    3.047372
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.556345  see above
  kinetic energy EKIN   =        12.310165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.246180 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1925: real time      0.2000
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135937.37 KBytes
  max/ min on nodes  :       6956.30       4326.20

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6024: real time      8.6938


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7427: real time      2.7643
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8706: real time      2.8930

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7320347E-01  (-0.3780295E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2494682 magnetization 

  free energy =  -0.179448311363E+04  energy without entropy=  -0.179447101632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2321
  RMM-DIIS:  cpu time      1.0257: real time      1.0344
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2142753E-02  (-0.2321432E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2521695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.179448525638E+04  energy without entropy=  -0.179447222826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2258: real time      1.2361
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6691

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4895175E-03  (-0.4924402E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2490371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4238
  0.4238  0.4238

  free energy =  -0.179448574590E+04  energy without entropy=  -0.179447413320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8895: real time      0.8967
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2468: real time      1.2566

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3192419E-04  (-0.6242834E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2490371 magnetization 

  free energy =  -0.179448577782E+04  energy without entropy=  -0.179447320264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6317: real time      0.6360
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.48577782 eV

  energy  without entropy=    -1794.47320264  energy(sigma->0) =    -1794.47949023
 
 d Force =-0.7102352E-01[-0.133E+00,-0.912E-02]  d Energy =-0.7056747E-01-0.456E-03
 d Force =-0.1541541E+01[-0.179E+01,-0.129E+01]  d Ewald  =-0.1541207E+01-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.548026    1.187866
  FORCE total and by dimension   20.574444    3.111502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.485778  see above
  kinetic energy EKIN   =        12.239047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.246731 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1904: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.53 KBytes
  max/ min on nodes  :       6958.60       4326.41

    ORTHCH:  cpu time      0.2232: real time      0.2247
     LOOP+:  cpu time      8.6022: real time      8.6812


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7411: real time      2.7628
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8690: real time      2.8918

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5466051E-01  (-0.2608949E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2527231 magnetization 

  free energy =  -0.179443108539E+04  energy without entropy=  -0.179441738184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2321: real time      0.2340
  RMM-DIIS:  cpu time      1.1266: real time      1.1360
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5424: real time      1.5548

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2082166E-02  (-0.2298005E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2551323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.179443316756E+04  energy without entropy=  -0.179441842652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2711: real time      0.2733
  RMM-DIIS:  cpu time      1.3425: real time      1.3556
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8281

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5518810E-03  (-0.5552327E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2503213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  0.4105  0.4105

  free energy =  -0.179443371944E+04  energy without entropy=  -0.179442088923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2869: real time      0.2887
  RMM-DIIS:  cpu time      0.9121: real time      0.9192
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3324: real time      1.3423

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1347419E-04  (-0.5913206E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2503213 magnetization 

  free energy =  -0.179443373291E+04  energy without entropy=  -0.179441959870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0417: real time      0.0419
    FORNL :  cpu time      0.6208: real time      0.6249
    FORCOR:  cpu time      0.1088: real time      0.1094
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.43373291 eV

  energy  without entropy=    -1794.41959870  energy(sigma->0) =    -1794.42666581
 
 d Force =-0.5251017E-01[-0.116E+00, 0.107E-01]  d Energy =-0.5204491E-01-0.465E-03
 d Force =-0.1318592E+01[-0.157E+01,-0.106E+01]  d Ewald  =-0.1318275E+01-0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.522931    1.187289
  FORCE total and by dimension   20.564443    3.093792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.433733  see above
  kinetic energy EKIN   =        12.186414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.247319 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1879: real time      0.2325
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135955.54 KBytes
  max/ min on nodes  :       6958.75       4329.14

    ORTHCH:  cpu time      0.2314: real time      0.2329
     LOOP+:  cpu time      8.9630: real time      9.0819


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8851: real time      2.9067
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0115: real time      3.0340

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3958692E-01  (-0.3568537E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2540582 magnetization 

  free energy =  -0.179439413252E+04  energy without entropy=  -0.179437902002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      1.0241: real time      1.0324
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4369: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2137627E-02  (-0.2473386E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2547502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802

  free energy =  -0.179439627014E+04  energy without entropy=  -0.179438114045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.2255: real time      1.2350
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6385: real time      1.6516

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4770069E-03  (-0.4956555E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2552069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875  0.7875

  free energy =  -0.179439674715E+04  energy without entropy=  -0.179438157230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9834: real time      0.9917
    ORTHCH:  cpu time      0.0554: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3381: real time      1.3511

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2231784E-05  (-0.6838433E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2552069 magnetization 

  free energy =  -0.179439674938E+04  energy without entropy=  -0.179438169416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.39674938 eV

  energy  without entropy=    -1794.38169416  energy(sigma->0) =    -1794.38922177
 
 d Force =-0.3741414E-01[-0.102E+00, 0.269E-01]  d Energy =-0.3698353E-01-0.431E-03
 d Force =-0.1102844E+01[-0.136E+01,-0.842E+00]  d Ewald  =-0.1102564E+01-0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.410783    1.187264
  FORCE total and by dimension   20.564021    2.991644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.396749  see above
  kinetic energy EKIN   =        12.148915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.247834 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.2373: real time      0.2464
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.22 KBytes
  max/ min on nodes  :       6957.93       4330.57

    ORTHCH:  cpu time      0.2414: real time      0.2428
     LOOP+:  cpu time      8.8292: real time      8.9284


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8467: real time      2.8686
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9734: real time      2.9964

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2733091E-01  (-0.3067756E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2555490 magnetization 

  free energy =  -0.179436941624E+04  energy without entropy=  -0.179435359696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0233: real time      1.0315
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2082919E-02  (-0.2387758E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2594069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.179437149916E+04  energy without entropy=  -0.179435414258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2298
  RMM-DIIS:  cpu time      1.2070: real time      1.2179
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6315

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5583095E-03  (-0.5441395E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2512502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  0.5489  0.2771

  free energy =  -0.179437205747E+04  energy without entropy=  -0.179435787483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      0.9048: real time      0.9119
    ORTHCH:  cpu time      0.0564: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2603: real time      1.2702

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) : 0.3526431E-04  (-0.6620816E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2512502 magnetization 

  free energy =  -0.179437202221E+04  energy without entropy=  -0.179435570288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5852
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.37202221 eV

  energy  without entropy=    -1794.35570288  energy(sigma->0) =    -1794.36386254
 
 d Force =-0.2512092E-01[-0.904E-01, 0.402E-01]  d Energy =-0.2472718E-01-0.394E-03
 d Force =-0.8952574E+00[-0.116E+01,-0.628E+00]  d Ewald  =-0.8950351E+00-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329849    1.189217
  FORCE total and by dimension   20.597844    2.816636
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.372022  see above
  kinetic energy EKIN   =        12.123801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248221 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.989
    WAVPRE:  cpu time      0.2266: real time      0.2734
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135951.15 KBytes
  max/ min on nodes  :       6958.77       4330.55

    ORTHCH:  cpu time      0.2761: real time      0.2786
     LOOP+:  cpu time      8.7163: real time      8.8337


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0709
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time      3.4355: real time      3.4657
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0626: real time      0.0631
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.5863: real time      3.6184

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1641945E-01  (-0.3937908E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2569366 magnetization 

  free energy =  -0.179435563802E+04  energy without entropy=  -0.179433854140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2600: real time      0.2619
  RMM-DIIS:  cpu time      1.1153: real time      1.1244
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0592: real time      0.0596
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5729: real time      1.5853

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2373719E-02  (-0.2655651E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2546528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.179435801174E+04  energy without entropy=  -0.179434208958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2475: real time      0.2493
  RMM-DIIS:  cpu time      1.2781: real time      1.2883
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7163: real time      1.7296

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6158411E-03  (-0.6096083E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2615168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3977
  0.5340  0.2614

  free energy =  -0.179435862758E+04  energy without entropy=  -0.179434023109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2405: real time      0.2421
  RMM-DIIS:  cpu time      0.9173: real time      0.9245
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2893: real time      1.2990

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2347333E-05  (-0.7049033E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2615168 magnetization 

  free energy =  -0.179435862993E+04  energy without entropy=  -0.179434207767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5860: real time      0.5896
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.35862993 eV

  energy  without entropy=    -1794.34207767  energy(sigma->0) =    -1794.35035380
 
 d Force =-0.1382139E-01[-0.792E-01, 0.516E-01]  d Energy =-0.1339228E-01-0.429E-03
 d Force =-0.6923578E+00[-0.965E+00,-0.420E+00]  d Ewald  =-0.6921933E+00-0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.286907    1.193813
  FORCE total and by dimension   20.677445    2.974600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.358630  see above
  kinetic energy EKIN   =        12.110111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248519 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1852: real time      0.2285
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.09 KBytes
  max/ min on nodes  :       6960.21       4330.41

    ORTHCH:  cpu time      0.2238: real time      0.2253
     LOOP+:  cpu time      9.5079: real time      9.6528


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time      2.7686: real time      2.7894
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9000: real time      2.9217

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3433948E-02  (-0.3244415E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2558124 magnetization 

  free energy =  -0.179435519364E+04  energy without entropy=  -0.179433868547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1062: real time      0.1115
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0476: real time      1.0558
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5084: real time      1.5241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321665E-02  (-0.2675767E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2627554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319

  free energy =  -0.179435751530E+04  energy without entropy=  -0.179433825439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2048: real time      1.2141
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6300

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6115068E-03  (-0.6132076E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2501736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3770
  0.5164  0.2375

  free energy =  -0.179435812681E+04  energy without entropy=  -0.179434364431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.1135: real time      1.1331
    ORTHCH:  cpu time      0.0619: real time      0.0622
       DOS:  cpu time      0.0027: real time      0.0030
    CHARGE:  cpu time      0.0623: real time      0.0639
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5464: real time      1.5703

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.1092965E-03  (-0.7681117E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2571016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.8358  0.8358  0.2280

  free energy =  -0.179435801751E+04  energy without entropy=  -0.179434079168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0746
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2967: real time      0.3024
  RMM-DIIS:  cpu time      0.8382: real time      0.8495
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2769: real time      1.2960

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) : 0.4635059E-04  (-0.4424426E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2571016 magnetization 

  free energy =  -0.179435797116E+04  energy without entropy=  -0.179434061859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6098: real time      0.6308
    FORCOR:  cpu time      0.1062: real time      0.1067
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.35797116 eV

  energy  without entropy=    -1794.34061859  energy(sigma->0) =    -1794.34929487
 
 d Force =-0.9975521E-03[-0.658E-01, 0.639E-01]  d Energy =-0.6587711E-03-0.339E-03
 d Force =-0.4909206E+00[-0.767E+00,-0.215E+00]  d Ewald  =-0.4908229E+00-0.978E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.549244    1.200769
  FORCE total and by dimension   20.797934    3.475259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.357971  see above
  kinetic energy EKIN   =        12.109349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248622 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2192
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135957.87 KBytes
  max/ min on nodes  :       6960.55       4329.98

    ORTHCH:  cpu time      0.2252: real time      0.2267
     LOOP+:  cpu time     10.2196: real time     10.3994


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.2852: real time      3.3084
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.4188: real time      3.4430

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1289170E-01  (-0.2909263E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2580012 magnetization 

  free energy =  -0.179437090921E+04  energy without entropy=  -0.179435277680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0813
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0230: real time      1.0313
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4567: real time      1.4678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2147598E-02  (-0.2287632E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2492364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4787
  0.4787

  free energy =  -0.179437305681E+04  energy without entropy=  -0.179435869864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2078: real time      1.2180
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6306

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4357876E-03  (-0.5182624E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2630132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3793
  0.5394  0.2192

  free energy =  -0.179437349259E+04  energy without entropy=  -0.179435394199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.8948: real time      0.9023
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2533: real time      1.2635

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) : 0.8313324E-04  (-0.6107162E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2630132 magnetization 

  free energy =  -0.179437340946E+04  energy without entropy=  -0.179435640713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5794: real time      0.5830
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.37340946 eV

  energy  without entropy=    -1794.35640713  energy(sigma->0) =    -1794.36490829
 
 d Force = 0.1513355E-01[-0.488E-01, 0.791E-01]  d Energy = 0.1543830E-01-0.305E-03
 d Force =-0.2863230E+00[-0.566E+00,-0.639E-02]  d Ewald  =-0.2862726E+00-0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.993476    1.209401
  FORCE total and by dimension   20.947444    3.924236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.373409  see above
  kinetic energy EKIN   =        12.124798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248611 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.1893: real time      0.1979
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135964.08 KBytes
  max/ min on nodes  :       6962.27       4330.62

    ORTHCH:  cpu time      0.2219: real time      0.2236
     LOOP+:  cpu time      9.0853: real time      9.1672


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0703
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      3.3360: real time      3.3609
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.4717: real time      3.4976

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3422925E-01  (-0.2615702E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2533598 magnetization 

  free energy =  -0.179440772184E+04  energy without entropy=  -0.179439162736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0797
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      2.6354: real time      2.6521
    ORTHCH:  cpu time      0.0782: real time      0.0788
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0835: real time      0.0847
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1169: real time      3.1375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867332E-02  (-0.1976522E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2618108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4431
  0.4431

  free energy =  -0.179440958917E+04  energy without entropy=  -0.179439012825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0709: real time      0.0718
    SETDIJ:  cpu time      0.0176: real time      0.0178
    EDDIAG:  cpu time      0.3357: real time      0.3393
  RMM-DIIS:  cpu time      1.5494: real time      1.5640
    ORTHCH:  cpu time      0.0666: real time      0.0672
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0678: real time      0.0684
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1104: real time      2.1310

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3997069E-03  (-0.4649216E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2497112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3622
  0.4952  0.2292

  free energy =  -0.179440998888E+04  energy without entropy=  -0.179439507471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0653
    SETDIJ:  cpu time      0.0152: real time      0.0153
    EDDIAG:  cpu time      0.2789: real time      0.2813
  RMM-DIIS:  cpu time      0.9868: real time      0.9949
    ORTHCH:  cpu time      0.0609: real time      0.0615
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4073: real time      1.4192

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) : 0.6397107E-04  (-0.5345081E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2497112 magnetization 

  free energy =  -0.179440992491E+04  energy without entropy=  -0.179439298179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0625: real time      0.0630
    FORLOC:  cpu time      0.0452: real time      0.0454
    FORNL :  cpu time      0.6637: real time      0.6679
    FORCOR:  cpu time      0.1148: real time      0.1154
    FORHAR:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.40992491 eV

  energy  without entropy=    -1794.39298179  energy(sigma->0) =    -1794.40145335
 
 d Force = 0.3615075E-01[-0.263E-01, 0.986E-01]  d Energy = 0.3651545E-01-0.365E-03
 d Force =-0.7774517E-01[-0.361E+00, 0.206E+00]  d Ewald  =-0.7772318E-01-0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0820


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.525690    1.217753
  FORCE total and by dimension   21.092103    4.341980
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.409925  see above
  kinetic energy EKIN   =        12.161250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248675 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   315.446
 mean temperature <T/S>/<1/S>  :   315.446

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.2084: real time      0.3441
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135962.80 KBytes
  max/ min on nodes  :       6963.46       4332.36

    ORTHCH:  cpu time      0.2457: real time      0.2477
     LOOP+:  cpu time     11.6183: real time     11.8460


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0130: real time      0.0132
     EDDAV:  cpu time      2.8983: real time      2.9209
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0303: real time      3.0539

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6005002E-01  (-0.2815903E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2537594 magnetization 

  free energy =  -0.179447003890E+04  energy without entropy=  -0.179445292106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.0308: real time      1.0393
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4486: real time      1.4600

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2027001E-02  (-0.2387337E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2479677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5833
  0.5833

  free energy =  -0.179447206590E+04  energy without entropy=  -0.179445756902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.2213: real time      1.2351
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6512

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5253097E-03  (-0.5385711E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2597252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3900
  0.5598  0.2202

  free energy =  -0.179447259121E+04  energy without entropy=  -0.179445373756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0726
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.9307: real time      0.9375
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3025: real time      1.3125

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.9937389E-04  (-0.6404561E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2597252 magnetization 

  free energy =  -0.179447249184E+04  energy without entropy=  -0.179445629562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6354: real time      0.6399
    FORCOR:  cpu time      0.1034: real time      0.1154
    FORHAR:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.47249184 eV

  energy  without entropy=    -1794.45629562  energy(sigma->0) =    -1794.46439373
 
 d Force = 0.6223752E-01[ 0.928E-03, 0.124E+00]  d Energy = 0.6256693E-01-0.329E-03
 d Force = 0.1335251E+00[-0.154E+00, 0.421E+00]  d Ewald  = 0.1335494E+00-0.242E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.890911    1.224328
  FORCE total and by dimension   21.205986    4.699843
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.472492  see above
  kinetic energy EKIN   =        12.223710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248782 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1913: real time      0.1990
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135952.77 KBytes
  max/ min on nodes  :       6963.74       4331.19

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time      8.8166: real time      8.9087


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9182: real time      2.9395
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0426: real time      3.0649

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8963754E-01  (-0.3178665E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2485643 magnetization 

  free energy =  -0.179456222875E+04  energy without entropy=  -0.179454740359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0322: real time      1.0399
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1935275E-02  (-0.2486197E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2518935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921

  free energy =  -0.179456416402E+04  energy without entropy=  -0.179454785835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.1963: real time      1.2051
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6063: real time      1.6177

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.5233870E-03  (-0.5344483E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2445487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4406
  0.5840  0.2971

  free energy =  -0.179456468741E+04  energy without entropy=  -0.179455107135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.9066: real time      0.9135
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2645: real time      1.2738

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) : 0.3758518E-04  (-0.6501532E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2445487 magnetization 

  free energy =  -0.179456464983E+04  energy without entropy=  -0.179454911085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5772: real time      0.5804
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.56464983 eV

  energy  without entropy=    -1794.54911085  energy(sigma->0) =    -1794.55688034
 
 d Force = 0.9188366E-01[ 0.312E-01, 0.153E+00]  d Energy = 0.9215799E-01-0.274E-03
 d Force = 0.3412441E+00[ 0.474E-01, 0.635E+00]  d Ewald  = 0.3412815E+00-0.373E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.064127    1.227348
  FORCE total and by dimension   21.258287    4.863075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.564650  see above
  kinetic energy EKIN   =        12.315655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.248994 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.1856: real time      0.2287
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.30 KBytes
  max/ min on nodes  :       6966.47       4330.90

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.6924: real time      8.8001


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7401: real time      2.7608
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8644: real time      2.8859

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1199917E+00  (-0.3613282E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2446207 magnetization 

  free energy =  -0.179468467910E+04  energy without entropy=  -0.179466995693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2519: real time      0.2534
  RMM-DIIS:  cpu time      1.0540: real time      1.0616
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.4988

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2075999E-02  (-0.2903017E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2436486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422

  free energy =  -0.179468675510E+04  energy without entropy=  -0.179467291079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2335
  RMM-DIIS:  cpu time      1.1596: real time      1.1703
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5721: real time      1.5864

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.4843433E-03  (-0.5359531E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2477285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4844
  0.4844  0.4844

  free energy =  -0.179468723944E+04  energy without entropy=  -0.179467208334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.9595: real time      0.9665
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3174: real time      1.3268

 eigenvalue-minimisations  :  1385
 total energy-change (2. order) :-0.2052931E-04  (-0.8032890E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.2477285 magnetization 

  free energy =  -0.179468725997E+04  energy without entropy=  -0.179467329023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5798: real time      0.5831
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.68725997 eV

  energy  without entropy=    -1794.67329023  energy(sigma->0) =    -1794.68027510
 
 d Force = 0.1223714E+00[ 0.614E-01, 0.183E+00]  d Energy = 0.1226101E+00-0.239E-03
 d Force = 0.5372233E+00[ 0.235E+00, 0.839E+00]  d Ewald  = 0.5372867E+00-0.633E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.033947    1.226462
  FORCE total and by dimension   21.242952    4.823052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.687260  see above
  kinetic energy EKIN   =        12.437908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.249352 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1839: real time      0.2278
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135950.57 KBytes
  max/ min on nodes  :       6966.24       4330.91

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5747: real time      8.7032


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8961: real time      2.9165
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0200: real time      3.0413

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1481165E+00  (-0.3192680E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2399251 magnetization 

  free energy =  -0.179483535592E+04  energy without entropy=  -0.179482277122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2323: real time      0.2336
  RMM-DIIS:  cpu time      1.0290: real time      1.0365
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2049515E-02  (-0.3036478E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2388734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  0.7614

  free energy =  -0.179483740543E+04  energy without entropy=  -0.179482523455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.1857: real time      1.1949
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6090

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5886915E-03  (-0.6377082E-03)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2414118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971  0.5971

  free energy =  -0.179483799413E+04  energy without entropy=  -0.179482463510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0980
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2671: real time      0.2687
  RMM-DIIS:  cpu time      1.0069: real time      1.0148
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4221: real time      1.4502

 eigenvalue-minimisations  :  1363
 total energy-change (2. order) :-0.1695276E-05  (-0.7616231E-04)
 number of electron    1200.0000046 magnetization 
 augmentation part      -32.2414118 magnetization 

  free energy =  -0.179483799582E+04  energy without entropy=  -0.179482576557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5838
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1794.83799582 eV

  energy  without entropy=    -1794.82576557  energy(sigma->0) =    -1794.83188069
 
 d Force = 0.1506089E+00[ 0.886E-01, 0.213E+00]  d Energy = 0.1507359E+00-0.127E-03
 d Force = 0.7112345E+00[ 0.400E+00, 0.102E+01]  d Ewald  = 0.7113103E+00-0.759E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.815183    1.221919
  FORCE total and by dimension   21.164258    4.592800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1794.837996  see above
  kinetic energy EKIN   =        12.588229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.249767 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.994
    WAVPRE:  cpu time      0.1957: real time      0.2029
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.65 KBytes
  max/ min on nodes  :       6968.89       4329.40

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.8298: real time      8.9366


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7623: real time      2.7819
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8884: real time      2.9089

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1710705E+00  (-0.4382919E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2323022 magnetization 

  free energy =  -0.179500906460E+04  energy without entropy=  -0.179499799491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0710
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2304
  RMM-DIIS:  cpu time      1.0262: real time      1.0340
    ORTHCH:  cpu time      0.0766: real time      0.0769
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0753: real time      0.0757
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4788: real time      1.5021

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2167808E-02  (-0.3240499E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2348106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  0.7616

  free energy =  -0.179501123241E+04  energy without entropy=  -0.179499969816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2463: real time      0.2482
  RMM-DIIS:  cpu time      1.2727: real time      1.2845
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7008: real time      1.7154

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.5337095E-03  (-0.5874160E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2329531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022  0.6022

  free energy =  -0.179501176612E+04  energy without entropy=  -0.179500134179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.9775: real time      0.9853
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3343: real time      1.3444

 eigenvalue-minimisations  :  1394
 total energy-change (2. order) :-0.7946699E-05  (-0.8513846E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.2329531 magnetization 

  free energy =  -0.179501177406E+04  energy without entropy=  -0.179500038881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0569
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1036: real time      0.1041
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.01177406 eV

  energy  without entropy=    -1795.00038881  energy(sigma->0) =    -1795.00608144
 
 d Force = 0.1736087E+00[ 0.110E+00, 0.238E+00]  d Energy = 0.1737782E+00-0.170E-03
 d Force = 0.8549129E+00[ 0.532E+00, 0.118E+01]  d Ewald  = 0.8549869E+00-0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.435793    1.214760
  FORCE total and by dimension   21.040253    4.195720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.011774  see above
  kinetic energy EKIN   =        12.761437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.250337 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1918: real time      0.1994
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.42 KBytes
  max/ min on nodes  :       6969.30       4330.23

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.7708: real time      8.8636


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7275: real time      2.7478
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8523: real time      2.8735

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1870956E+00  (-0.3501692E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.2284397 magnetization 

  free energy =  -0.179519886171E+04  energy without entropy=  -0.179518946503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2333: real time      0.2353
  RMM-DIIS:  cpu time      1.3507: real time      1.3658
    ORTHCH:  cpu time      0.0724: real time      0.0729
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0765: real time      0.0771
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8065: real time      1.8266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102328E-02  (-0.3084771E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.2250216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364

  free energy =  -0.179520096404E+04  energy without entropy=  -0.179519316674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0688
    SETDIJ:  cpu time      0.0163: real time      0.0165
    EDDIAG:  cpu time      0.3125: real time      0.3155
  RMM-DIIS:  cpu time      1.5887: real time      1.6029
    ORTHCH:  cpu time      0.1033: real time      0.1039
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0821: real time      0.0827
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1743: real time      2.1939

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.5897042E-03  (-0.6546665E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.2301356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5132
  0.5132  0.5132

  free energy =  -0.179520155374E+04  energy without entropy=  -0.179519144158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0715
    SETDIJ:  cpu time      0.0163: real time      0.0164
    EDDIAG:  cpu time      0.3107: real time      0.3133
  RMM-DIIS:  cpu time      1.3377: real time      1.3506
    ORTHCH:  cpu time      0.0741: real time      0.0752
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8291

 eigenvalue-minimisations  :  1391
 total energy-change (2. order) : 0.1523317E-04  (-0.8067505E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.2301356 magnetization 

  free energy =  -0.179520153851E+04  energy without entropy=  -0.179519276624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0794: real time      0.0800
    FORLOC:  cpu time      0.0566: real time      0.0569
    FORNL :  cpu time      0.8253: real time      0.8323
    FORCOR:  cpu time      0.1360: real time      0.1366
    FORHAR:  cpu time      0.4616: real time      0.4640
    MIXING:  cpu time      0.2667: real time      0.2686
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.20153851 eV

  energy  without entropy=    -1795.19276624  energy(sigma->0) =    -1795.19715237
 
 d Force = 0.1895637E+00[ 0.124E+00, 0.255E+00]  d Energy = 0.1897644E+00-0.201E-03
 d Force = 0.9645394E+00[ 0.631E+00, 0.130E+01]  d Ewald  = 0.9645842E+00-0.447E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0950


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.399803    1.206868
  FORCE total and by dimension   20.903575    3.941665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.201539  see above
  kinetic energy EKIN   =        12.950566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.250973 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2275: real time      0.2876
    FEWALD:  cpu time      0.0093: real time      0.0094

 real space projection operators:
  total allocation   :     135965.36 KBytes
  max/ min on nodes  :       6970.00       4332.60

    ORTHCH:  cpu time      0.2840: real time      0.2859
     LOOP+:  cpu time     11.1346: real time     11.2929


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time      3.9151: real time      3.9506
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0770: real time      4.1138

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1951401E+00  (-0.4468078E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2189463 magnetization 

  free energy =  -0.179539669382E+04  energy without entropy=  -0.179538984281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0685
    SETDIJ:  cpu time      0.0161: real time      0.0162
    EDDIAG:  cpu time      0.2917: real time      0.2941
  RMM-DIIS:  cpu time      1.2148: real time      1.2259
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0789: real time      0.0798
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7440: real time      1.7597

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2415647E-02  (-0.3333917E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2217614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7417
  0.7417

  free energy =  -0.179539910947E+04  energy without entropy=  -0.179539158675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0704
    SETDIJ:  cpu time      0.0160: real time      0.0160
    EDDIAG:  cpu time      0.3213: real time      0.3243
  RMM-DIIS:  cpu time      1.6266: real time      1.6420
    ORTHCH:  cpu time      0.0744: real time      0.0750
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0803: real time      0.0811
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1928: real time      2.2133

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.5551890E-03  (-0.6168502E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2205300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.179539966465E+04  energy without entropy=  -0.179539293808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0712
    SETDIJ:  cpu time      0.0162: real time      0.0162
    EDDIAG:  cpu time      0.3231: real time      0.3262
  RMM-DIIS:  cpu time      1.2733: real time      1.2833
    ORTHCH:  cpu time      0.0651: real time      0.0655
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.7523: real time      1.7666

 eigenvalue-minimisations  :  1398
 total energy-change (2. order) :-0.2047054E-05  (-0.8509934E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2205300 magnetization 

  free energy =  -0.179539966670E+04  energy without entropy=  -0.179539240257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0770: real time      0.0774
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      0.7153: real time      0.7195
    FORCOR:  cpu time      0.1203: real time      0.1209
    FORHAR:  cpu time      0.0612: real time      0.0614
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.39966670 eV

  energy  without entropy=    -1795.39240257  energy(sigma->0) =    -1795.39603464
 
 d Force = 0.1980185E+00[ 0.130E+00, 0.266E+00]  d Energy = 0.1981282E+00-0.110E-03
 d Force = 0.1037936E+01[ 0.694E+00, 0.138E+01]  d Ewald  = 0.1037917E+01 0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.624907    1.199842
  FORCE total and by dimension   20.781874    4.098669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.399667  see above
  kinetic energy EKIN   =        13.148192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.251475 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2104: real time      0.2431
    FEWALD:  cpu time      0.0122: real time      0.0122

 real space projection operators:
  total allocation   :     135961.06 KBytes
  max/ min on nodes  :       6968.66       4329.88

    ORTHCH:  cpu time      0.2559: real time      0.2576
     LOOP+:  cpu time     11.3788: real time     11.5192


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      3.1198: real time      3.1438
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2571: real time      3.2821

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1971428E+00  (-0.3531095E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2145150 magnetization 

  free energy =  -0.179559680742E+04  energy without entropy=  -0.179559147790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.3097: real time      0.3119
  RMM-DIIS:  cpu time      1.0525: real time      1.0604
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5505: real time      1.5619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311108E-02  (-0.2998857E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2125981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093

  free energy =  -0.179559911853E+04  energy without entropy=  -0.179559478851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2361: real time      0.2382
  RMM-DIIS:  cpu time      1.2006: real time      1.2101
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6335

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.5268022E-03  (-0.5994858E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2141253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325  0.6325

  free energy =  -0.179559964533E+04  energy without entropy=  -0.179559455675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      0.9756: real time      0.9834
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3361: real time      1.3464

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.2634821E-05  (-0.7895862E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2141253 magnetization 

  free energy =  -0.179559964796E+04  energy without entropy=  -0.179559484257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5880
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.59964796 eV

  energy  without entropy=    -1795.59484257  energy(sigma->0) =    -1795.59724527
 
 d Force = 0.1998688E+00[ 0.131E+00, 0.269E+00]  d Energy = 0.1999813E+00-0.112E-03
 d Force = 0.1080516E+01[ 0.729E+00, 0.143E+01]  d Ewald  = 0.1080429E+01 0.868E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0962


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.816101    1.195132
  FORCE total and by dimension   20.700291    4.229619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.599648  see above
  kinetic energy EKIN   =        13.347770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.251878 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.001
    WAVPRE:  cpu time      0.1867: real time      0.2299
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135957.30 KBytes
  max/ min on nodes  :       6969.70       4329.63

    ORTHCH:  cpu time      0.2257: real time      0.2272
     LOOP+:  cpu time      9.1100: real time      9.2438


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7986: real time      2.8195
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9238: real time      2.9456

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1945604E+00  (-0.3565245E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2056932 magnetization 

  free energy =  -0.179579420571E+04  energy without entropy=  -0.179579114566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.0280: real time      1.0359
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4552

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247612E-02  (-0.2909545E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2071441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.179579645333E+04  energy without entropy=  -0.179579327218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2928: real time      0.2945
  RMM-DIIS:  cpu time      1.1956: real time      1.2054
    ORTHCH:  cpu time      0.0737: real time      0.0740
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6870: real time      1.6997

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.4938705E-03  (-0.5541815E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2075541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701  0.7701

  free energy =  -0.179579694720E+04  energy without entropy=  -0.179579384382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5094: real time      0.5111
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.6707: real time      0.6736
  RMM-DIIS:  cpu time      0.9875: real time      0.9958
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.2373: real time      2.2506

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.3030559E-04  (-0.7829030E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2075541 magnetization 

  free energy =  -0.179579691689E+04  energy without entropy=  -0.179579376935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5788: real time      0.5827
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.79691689 eV

  energy  without entropy=    -1795.79376935  energy(sigma->0) =    -1795.79534312
 
 d Force = 0.1972047E+00[ 0.127E+00, 0.267E+00]  d Energy = 0.1972689E+00-0.643E-04
 d Force = 0.1098767E+01[ 0.741E+00, 0.146E+01]  d Ewald  = 0.1098611E+01 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0750


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.956695    1.192773
  FORCE total and by dimension   20.659434    4.325209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.796917  see above
  kinetic energy EKIN   =        13.544804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252113 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1926: real time      0.1998
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.95 KBytes
  max/ min on nodes  :       6970.27       4326.39

    ORTHCH:  cpu time      0.2216: real time      0.2232
     LOOP+:  cpu time      9.6311: real time      9.7463


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.1673: real time      3.1949
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0706: real time      0.0711
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3101: real time      3.3391

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1896815E+00  (-0.3034264E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2014689 magnetization 

  free energy =  -0.179598662871E+04  energy without entropy=  -0.179598485085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2786: real time      0.2806
  RMM-DIIS:  cpu time      1.1517: real time      1.1607
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0628: real time      0.0633
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6376: real time      1.6503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2073403E-02  (-0.2660774E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2005448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317

  free energy =  -0.179598870211E+04  energy without entropy=  -0.179598726594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2599: real time      0.2618
  RMM-DIIS:  cpu time      1.2984: real time      1.3089
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7545: real time      1.7683

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5404317E-03  (-0.5794189E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2006310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  0.7836  0.7836

  free energy =  -0.179598924254E+04  energy without entropy=  -0.179598769618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.1094
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2491: real time      0.2509
  RMM-DIIS:  cpu time      0.9984: real time      1.0061
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4126: real time      1.4421

 eigenvalue-minimisations  :  1378
 total energy-change (2. order) : 0.2560920E-04  (-0.7229664E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2006310 magnetization 

  free energy =  -0.179598921693E+04  energy without entropy=  -0.179598762078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.6039: real time      0.6075
    FORCOR:  cpu time      0.1047: real time      0.1052
    FORHAR:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.98921693 eV

  energy  without entropy=    -1795.98762078  energy(sigma->0) =    -1795.98841886
 
 d Force = 0.1922476E+00[ 0.122E+00, 0.262E+00]  d Energy = 0.1923000E+00-0.524E-04
 d Force = 0.1102502E+01[ 0.742E+00, 0.146E+01]  d Ewald  = 0.1102292E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.048382    1.192739
  FORCE total and by dimension   20.658854    4.387202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.989217  see above
  kinetic energy EKIN   =        13.736993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252224 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   333.916
 mean temperature <T/S>/<1/S>  :   333.916

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1966: real time      0.2101
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135939.78 KBytes
  max/ min on nodes  :       6970.57       4326.55

    ORTHCH:  cpu time      0.2295: real time      0.2309
     LOOP+:  cpu time      9.5035: real time      9.6128


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8621: real time      2.9087
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9876: real time      3.0352

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1844149E+00  (-0.3796049E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1941588 magnetization 

  free energy =  -0.179617365742E+04  energy without entropy=  -0.179617300692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.0493: real time      1.0567
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4755: real time      1.4857

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2141940E-02  (-0.2594588E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1950849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326

  free energy =  -0.179617579936E+04  energy without entropy=  -0.179617511086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0110
    EDDIAG:  cpu time      0.2334: real time      0.2354
  RMM-DIIS:  cpu time      1.2345: real time      1.2449
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6624

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5299398E-03  (-0.5469195E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1955876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  0.8015  0.8015

  free energy =  -0.179617632930E+04  energy without entropy=  -0.179617563725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2315: real time      0.2338
  RMM-DIIS:  cpu time      0.9685: real time      0.9754
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3277: real time      1.3381

 eigenvalue-minimisations  :  1366
 total energy-change (2. order) : 0.7892617E-05  (-0.7214587E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1955876 magnetization 

  free energy =  -0.179617632141E+04  energy without entropy=  -0.179617563234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1025: real time      0.1030
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.17632141 eV

  energy  without entropy=    -1796.17563234  energy(sigma->0) =    -1796.17597687
 
 d Force = 0.1870459E+00[ 0.117E+00, 0.257E+00]  d Energy = 0.1871045E+00-0.586E-04
 d Force = 0.1100158E+01[ 0.740E+00, 0.146E+01]  d Ewald  = 0.1099914E+01 0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.082605    1.194100
  FORCE total and by dimension   20.682427    4.411187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.176321  see above
  kinetic energy EKIN   =        13.924056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252265 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1849: real time      0.2277
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135940.73 KBytes
  max/ min on nodes  :       6972.53       4324.81

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.8089: real time      8.9446


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7619: real time      2.7818
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8875: real time      2.9084

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1802571E+00  (-0.2689236E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1901103 magnetization 

  free energy =  -0.179635658638E+04  energy without entropy=  -0.179635634708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0505: real time      1.0584
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4643: real time      1.4755

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2190898E-02  (-0.2501500E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1900751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897

  free energy =  -0.179635877727E+04  energy without entropy=  -0.179635855873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2243: real time      1.2332
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6388: real time      1.6503

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6032481E-03  (-0.6185754E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1898379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  0.7367  0.7367

  free energy =  -0.179635938052E+04  energy without entropy=  -0.179635915250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2790: real time      0.2806
  RMM-DIIS:  cpu time      0.9315: real time      0.9384
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3390: real time      1.3482

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) :-0.7016635E-05  (-0.6915695E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1898379 magnetization 

  free energy =  -0.179635938754E+04  energy without entropy=  -0.179635914859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5847
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.35938754 eV

  energy  without entropy=    -1796.35914859  energy(sigma->0) =    -1796.35926806
 
 d Force = 0.1829698E+00[ 0.114E+00, 0.252E+00]  d Energy = 0.1830661E+00-0.963E-04
 d Force = 0.1098640E+01[ 0.739E+00, 0.146E+01]  d Ewald  = 0.1098395E+01 0.246E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.061747    1.195457
  FORCE total and by dimension   20.705928    4.398007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.359388  see above
  kinetic energy EKIN   =        14.107062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252325 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1852: real time      0.2063
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.07 KBytes
  max/ min on nodes  :       6971.30       4323.83

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6661: real time      8.7745


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6944: real time      2.7137
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8201: real time      2.8402

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1777388E+00  (-0.3752121E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1845817 magnetization 

  free energy =  -0.179653711933E+04  energy without entropy=  -0.179653705155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1032
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0261: real time      1.0334
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4902

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2223506E-02  (-0.2487484E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1851964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844

  free energy =  -0.179653934283E+04  energy without entropy=  -0.179653926410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2979: real time      1.3216
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7107: real time      1.7369

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5563552E-03  (-0.5618462E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1855694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  0.7991  0.7991

  free energy =  -0.179653989919E+04  energy without entropy=  -0.179653981711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9219: real time      0.9293
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2804: real time      1.2901

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) :-0.1517859E-04  (-0.7314771E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1855694 magnetization 

  free energy =  -0.179653991437E+04  energy without entropy=  -0.179653983320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5864
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53991437 eV

  energy  without entropy=    -1796.53983320  energy(sigma->0) =    -1796.53987378
 
 d Force = 0.1803083E+00[ 0.112E+00, 0.249E+00]  d Energy = 0.1805268E+00-0.219E-03
 d Force = 0.1101295E+01[ 0.744E+00, 0.146E+01]  d Ewald  = 0.1101072E+01 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.985296    1.195223
  FORCE total and by dimension   20.701875    4.348154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.539914  see above
  kinetic energy EKIN   =        14.287370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252545 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1959: real time      0.2027
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135947.75 KBytes
  max/ min on nodes  :       6973.04       4324.16

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.6421: real time      8.7537


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.8038: real time      2.8241
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9254: real time      2.9466

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1759819E+00  (-0.3231957E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1810361 magnetization 

  free energy =  -0.179671588107E+04  energy without entropy=  -0.179671585374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0123
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0229: real time      1.0304
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2088218E-02  (-0.2261741E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1810296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.179671796929E+04  energy without entropy=  -0.179671794157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2756: real time      0.2772
  RMM-DIIS:  cpu time      1.2488: real time      1.2607
    ORTHCH:  cpu time      0.0706: real time      0.0709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7202: real time      1.7351

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4975680E-03  (-0.4978401E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1808788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.179671846685E+04  energy without entropy=  -0.179671843782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0792
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      1.0425: real time      1.0524
    ORTHCH:  cpu time      0.1006: real time      0.1012
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4425: real time      1.4724

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2690720E-04  (-0.6483981E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1808788 magnetization 

  free energy =  -0.179671849376E+04  energy without entropy=  -0.179671846369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0798: real time      0.0806
    FORLOC:  cpu time      0.0560: real time      0.0563
    FORNL :  cpu time      0.8379: real time      0.8442
    FORCOR:  cpu time      0.1413: real time      0.1424
    FORHAR:  cpu time      0.0770: real time      0.0773
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71849376 eV

  energy  without entropy=    -1796.71846369  energy(sigma->0) =    -1796.71847873
 
 d Force = 0.1783722E+00[ 0.110E+00, 0.247E+00]  d Energy = 0.1785794E+00-0.207E-03
 d Force = 0.1107854E+01[ 0.753E+00, 0.146E+01]  d Ewald  = 0.1107678E+01 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1245: real time      0.1252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.852859    1.192747
  FORCE total and by dimension   20.658990    4.261155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.718494  see above
  kinetic energy EKIN   =        14.465669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.252824 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2245: real time      0.2347
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135947.64 KBytes
  max/ min on nodes  :       6974.66       4321.99

    ORTHCH:  cpu time      0.2718: real time      0.2737
     LOOP+:  cpu time      9.3741: real time      9.4761


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0651
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time      3.0971: real time      3.1218
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0594: real time      0.0597
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2382: real time      3.2641

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1733071E+00  (-0.3016227E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1766096 magnetization 

  free energy =  -0.179689177397E+04  energy without entropy=  -0.179689176082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2472: real time      0.2491
  RMM-DIIS:  cpu time      1.0733: real time      1.0844
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5107: real time      1.5249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2165269E-02  (-0.2282957E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1771087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.179689393924E+04  energy without entropy=  -0.179689392528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2411: real time      0.2426
  RMM-DIIS:  cpu time      1.2557: real time      1.2651
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6839: real time      1.6962

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5371620E-03  (-0.5368484E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1773799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667  0.6667

  free energy =  -0.179689447640E+04  energy without entropy=  -0.179689446237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.8919: real time      0.9036
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2541: real time      1.2682

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3182473E-04  (-0.6141585E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1773799 magnetization 

  free energy =  -0.179689450822E+04  energy without entropy=  -0.179689449434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.89450822 eV

  energy  without entropy=    -1796.89449434  energy(sigma->0) =    -1796.89450128
 
 d Force = 0.1756953E+00[ 0.107E+00, 0.245E+00]  d Energy = 0.1760145E+00-0.319E-03
 d Force = 0.1115327E+01[ 0.763E+00, 0.147E+01]  d Ewald  = 0.1115214E+01 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.672969    1.187500
  FORCE total and by dimension   20.568106    4.142034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.894508  see above
  kinetic energy EKIN   =        14.641207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.253301 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1911: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.39 KBytes
  max/ min on nodes  :       6975.15       4322.30

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      9.0394: real time      9.1250


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.8630: real time      2.8838
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9890: real time      3.0107

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1678712E+00  (-0.3342213E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1734984 magnetization 

  free energy =  -0.179706234764E+04  energy without entropy=  -0.179706233972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0298: real time      1.0372
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4438: real time      1.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2354017E-02  (-0.2492149E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1736826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.179706470165E+04  energy without entropy=  -0.179706469410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2296: real time      1.2387
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6409: real time      1.6526

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.6288821E-03  (-0.6298996E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1737438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852  0.6852

  free energy =  -0.179706533054E+04  energy without entropy=  -0.179706532295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9040: real time      0.9106
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2615: real time      1.2705

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3447545E-04  (-0.6675741E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1737438 magnetization 

  free energy =  -0.179706536501E+04  energy without entropy=  -0.179706535732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5854
    FORCOR:  cpu time      0.1167: real time      0.1209
    FORHAR:  cpu time      0.0788: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.06536501 eV

  energy  without entropy=    -1797.06535732  energy(sigma->0) =    -1797.06536116
 
 d Force = 0.1705443E+00[ 0.101E+00, 0.240E+00]  d Energy = 0.1708568E+00-0.312E-03
 d Force = 0.1119285E+01[ 0.768E+00, 0.147E+01]  d Ewald  = 0.1119221E+01 0.637E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.451805    1.180068
  FORCE total and by dimension   20.439374    3.993751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.065365  see above
  kinetic energy EKIN   =        14.811528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.253837 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1856: real time      0.2197
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135938.85 KBytes
  max/ min on nodes  :       6975.27       4321.32

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.7178: real time      8.8200


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7467: real time      2.7662
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8732: real time      2.8936

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1593033E+00  (-0.3756352E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1703865 magnetization 

  free energy =  -0.179722463388E+04  energy without entropy=  -0.179722462851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0533: real time      1.0612
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4664: real time      1.4769

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2191480E-02  (-0.2352906E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1708071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.179722682536E+04  energy without entropy=  -0.179722681964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0858
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2194: real time      1.2286
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6503: real time      1.6663

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5396941E-03  (-0.5395603E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1710994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7350
  0.7350  0.7350

  free energy =  -0.179722736505E+04  energy without entropy=  -0.179722735942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8882: real time      0.8950
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2456: real time      1.2548

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2841319E-04  (-0.6563427E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1710994 magnetization 

  free energy =  -0.179722739347E+04  energy without entropy=  -0.179722738801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5835
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22739347 eV

  energy  without entropy=    -1797.22738801  energy(sigma->0) =    -1797.22739074
 
 d Force = 0.1616388E+00[ 0.908E-01, 0.233E+00]  d Energy = 0.1620285E+00-0.390E-03
 d Force = 0.1115493E+01[ 0.766E+00, 0.146E+01]  d Ewald  = 0.1115470E+01 0.229E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.194769    1.171425
  FORCE total and by dimension   20.289670    3.819413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.227393  see above
  kinetic energy EKIN   =        14.972921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.254472 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2012: real time      0.2122
    FEWALD:  cpu time      0.0171: real time      0.0171

 real space projection operators:
  total allocation   :     135946.19 KBytes
  max/ min on nodes  :       6976.03       4322.32

    ORTHCH:  cpu time      0.2449: real time      0.2464
     LOOP+:  cpu time      8.6189: real time      8.6981


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8407: real time      2.8606
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9662: real time      2.9870

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1460651E+00  (-0.3201930E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1680328 magnetization 

  free energy =  -0.179737343016E+04  energy without entropy=  -0.179737342533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0641
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.6542: real time      0.6570
  RMM-DIIS:  cpu time      1.0348: real time      1.0436
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8741: real time      1.8869

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2147341E-02  (-0.2298842E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1684307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.179737557750E+04  energy without entropy=  -0.179737557269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2311
  RMM-DIIS:  cpu time      1.2129: real time      1.2238
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6386

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5303780E-03  (-0.5310675E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1685775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151  0.7151

  free energy =  -0.179737610787E+04  energy without entropy=  -0.179737610309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.8993: real time      0.9063
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2777: real time      1.2870

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3198729E-04  (-0.6681245E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1685775 magnetization 

  free energy =  -0.179737613986E+04  energy without entropy=  -0.179737613506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5765: real time      0.5799
    FORCOR:  cpu time      0.1042: real time      0.1048
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37613986 eV

  energy  without entropy=    -1797.37613506  energy(sigma->0) =    -1797.37613746
 
 d Force = 0.1483404E+00[ 0.762E-01, 0.220E+00]  d Energy = 0.1487464E+00-0.406E-03
 d Force = 0.1101435E+01[ 0.754E+00, 0.145E+01]  d Ewald  = 0.1101445E+01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.910444    1.162880
  FORCE total and by dimension   20.141675    3.623489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.376140  see above
  kinetic energy EKIN   =        15.121046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.255094 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2121: real time      0.2631
    FEWALD:  cpu time      0.0094: real time      0.0095

 real space projection operators:
  total allocation   :     135954.25 KBytes
  max/ min on nodes  :       6978.73       4322.17

    ORTHCH:  cpu time      0.2947: real time      0.2971
     LOOP+:  cpu time      9.1844: real time      9.3067


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0704
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time      3.2170: real time      3.2414
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0867: real time      0.0872
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.3959: real time      3.4216

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1286269E+00  (-0.3059309E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1661844 magnetization 

  free energy =  -0.179750473474E+04  energy without entropy=  -0.179750472937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0651
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2744: real time      0.2762
  RMM-DIIS:  cpu time      1.0911: real time      1.0999
    ORTHCH:  cpu time      0.0591: real time      0.0596
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5635: real time      1.5755

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2171302E-02  (-0.2309742E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1667882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.179750690604E+04  energy without entropy=  -0.179750690013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2463: real time      0.2480
  RMM-DIIS:  cpu time      1.2660: real time      1.2755
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7007: real time      1.7130

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5611185E-03  (-0.5633025E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1672197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7237
  0.7237  0.7237

  free energy =  -0.179750746716E+04  energy without entropy=  -0.179750746133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      0.9089: real time      0.9160
    ORTHCH:  cpu time      0.0572: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2741: real time      1.2838

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2972780E-04  (-0.6576041E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1672197 magnetization 

  free energy =  -0.179750749688E+04  energy without entropy=  -0.179750749128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5917: real time      0.5952
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.50749688 eV

  energy  without entropy=    -1797.50749128  energy(sigma->0) =    -1797.50749408
 
 d Force = 0.1309250E+00[ 0.576E-01, 0.204E+00]  d Energy = 0.1313570E+00-0.432E-03
 d Force = 0.1077210E+01[ 0.732E+00, 0.142E+01]  d Ewald  = 0.1077228E+01-0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.687243    1.155893
  FORCE total and by dimension   20.020657    3.408976
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.507497  see above
  kinetic energy EKIN   =        15.251840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.255657 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1868: real time      0.2389
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.47 KBytes
  max/ min on nodes  :       6981.80       4322.20

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      9.2876: real time      9.4311


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7435: real time      2.7631
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8694: real time      2.8900

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1083154E+00  (-0.3670001E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1661365 magnetization 

  free energy =  -0.179761578259E+04  energy without entropy=  -0.179761577417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0902
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0283: real time      1.0357
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4725: real time      1.4827

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2205700E-02  (-0.2331960E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1662074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.179761798829E+04  energy without entropy=  -0.179761797955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.2310: real time      1.2401
    ORTHCH:  cpu time      0.1141: real time      0.1145
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7106: real time      1.7226

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5173064E-03  (-0.5154378E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1662070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  0.7554  0.7554

  free energy =  -0.179761850559E+04  energy without entropy=  -0.179761849695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8976: real time      0.9043
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2566: real time      1.2656

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3316026E-04  (-0.6657669E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1662070 magnetization 

  free energy =  -0.179761853875E+04  energy without entropy=  -0.179761853027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0526
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5802: real time      0.5836
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61853875 eV

  energy  without entropy=    -1797.61853027  energy(sigma->0) =    -1797.61853451
 
 d Force = 0.1107311E+00[ 0.368E-01, 0.185E+00]  d Energy = 0.1110419E+00-0.311E-03
 d Force = 0.1045473E+01[ 0.705E+00, 0.139E+01]  d Ewald  = 0.1045465E+01 0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0851


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.940947    1.151543
  FORCE total and by dimension   19.945318    3.183535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.618539  see above
  kinetic energy EKIN   =        15.362564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.255975 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   380.205
 mean temperature <T/S>/<1/S>  :   380.205

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1901: real time      0.2469
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.86 KBytes
  max/ min on nodes  :       6982.09       4321.69

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.6494: real time      8.8048


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8622: real time      2.8836
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9849: real time      3.0071

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8735096E-01  (-0.3048871E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1657347 magnetization 

  free energy =  -0.179770585655E+04  energy without entropy=  -0.179770584009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0620
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0617: real time      1.0698
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4735: real time      1.4866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2294623E-02  (-0.2390259E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1660446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.179770815118E+04  energy without entropy=  -0.179770813344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2341
  RMM-DIIS:  cpu time      1.2352: real time      1.2789
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6939

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5871363E-03  (-0.5875878E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1663036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089  0.7089

  free energy =  -0.179770873831E+04  energy without entropy=  -0.179770872110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      0.8838: real time      0.8914
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2497

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.4237411E-04  (-0.6687786E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1663036 magnetization 

  free energy =  -0.179770878069E+04  energy without entropy=  -0.179770876422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.70878069 eV

  energy  without entropy=    -1797.70876422  energy(sigma->0) =    -1797.70877246
 
 d Force = 0.8988917E-01[ 0.160E-01, 0.164E+00]  d Energy = 0.9024193E-01-0.353E-03
 d Force = 0.1010785E+01[ 0.676E+00, 0.135E+01]  d Ewald  = 0.1010755E+01 0.299E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.194734    1.150369
  FORCE total and by dimension   19.924971    3.521904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.708781  see above
  kinetic energy EKIN   =        15.452586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256195 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1921: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135957.12 KBytes
  max/ min on nodes  :       6983.19       4320.05

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.6885: real time      8.8006


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      2.7165: real time      2.7366
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8412: real time      2.8621

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6830152E-01  (-0.4092950E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1666111 magnetization 

  free energy =  -0.179777703984E+04  energy without entropy=  -0.179777700238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.1900: real time      1.2048
    ORTHCH:  cpu time      0.0730: real time      0.0736
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0776: real time      0.0786
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2379571E-02  (-0.2468223E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1665545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.179777941941E+04  energy without entropy=  -0.179777938113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0696
    SETDIJ:  cpu time      0.0162: real time      0.0163
    EDDIAG:  cpu time      0.3181: real time      0.3208
  RMM-DIIS:  cpu time      1.4679: real time      1.4816
    ORTHCH:  cpu time      0.0676: real time      0.0681
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0677: real time      0.0754
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0087: real time      2.0343

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5261674E-03  (-0.5217888E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1665562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.179777994557E+04  energy without entropy=  -0.179777990809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2716: real time      0.2735
  RMM-DIIS:  cpu time      0.9704: real time      0.9780
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3939: real time      1.4044

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.4597917E-04  (-0.6720335E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1665562 magnetization 

  free energy =  -0.179777999155E+04  energy without entropy=  -0.179777995482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0446: real time      0.0447
    FORNL :  cpu time      0.6525: real time      0.6566
    FORCOR:  cpu time      0.1126: real time      0.1131
    FORHAR:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.77999155 eV

  energy  without entropy=    -1797.77995482  energy(sigma->0) =    -1797.77997319
 
 d Force = 0.7088710E-01[-0.222E-02, 0.144E+00]  d Energy = 0.7121087E-01-0.324E-03
 d Force = 0.9788927E+00[ 0.651E+00, 0.131E+01]  d Ewald  = 0.9788352E+00 0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0810


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.414984    1.152192
  FORCE total and by dimension   19.956554    3.892413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.779992  see above
  kinetic energy EKIN   =        15.523731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256260 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2036: real time      0.2117
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135954.79 KBytes
  max/ min on nodes  :       6984.91       4320.46

    ORTHCH:  cpu time      0.2398: real time      0.2414
     LOOP+:  cpu time      9.3720: real time      9.4681


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0616
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8248: real time      2.8460
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9540: real time      2.9762

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5343163E-01  (-0.3407388E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1676423 magnetization 

  free energy =  -0.179783337721E+04  energy without entropy=  -0.179783328362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.0321: real time      1.0397
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4482: real time      1.4587

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2372888E-02  (-0.2453631E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1676686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.179783575010E+04  energy without entropy=  -0.179783565270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.3459: real time      1.3554
    ORTHCH:  cpu time      0.0550: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7581: real time      1.7703

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5651616E-03  (-0.5639026E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1677691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073  0.6073

  free energy =  -0.179783631526E+04  energy without entropy=  -0.179783622068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8771: real time      0.8836
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2401: real time      1.2490

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4692854E-04  (-0.6552649E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1677691 magnetization 

  free energy =  -0.179783636219E+04  energy without entropy=  -0.179783626972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5864: real time      0.5898
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.83636219 eV

  energy  without entropy=    -1797.83626972  energy(sigma->0) =    -1797.83631595
 
 d Force = 0.5599248E-01[-0.158E-01, 0.128E+00]  d Energy = 0.5637063E-01-0.378E-03
 d Force = 0.9545597E+00[ 0.636E+00, 0.127E+01]  d Ewald  = 0.9544848E+00 0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.569241    1.156274
  FORCE total and by dimension   20.027261    4.163594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.836362  see above
  kinetic energy EKIN   =        15.580071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256291 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1856: real time      0.2162
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135954.15 KBytes
  max/ min on nodes  :       6985.27       4319.25

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.7455: real time      8.8446


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8014: real time      2.8216
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9247: real time      2.9457

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4397310E-01  (-0.3858336E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1692450 magnetization 

  free energy =  -0.179788028836E+04  energy without entropy=  -0.179788004166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0848
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0313: real time      1.0389
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4653: real time      1.4795

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2512353E-02  (-0.2604505E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1691159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5233
  0.5233

  free energy =  -0.179788280071E+04  energy without entropy=  -0.179788256068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2835: real time      1.2931
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6964: real time      1.7088

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6394344E-03  (-0.6427661E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1691083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303  0.6303

  free energy =  -0.179788344015E+04  energy without entropy=  -0.179788320376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.9404: real time      0.9474
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2992: real time      1.3085

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.4033768E-04  (-0.7310918E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1691083 magnetization 

  free energy =  -0.179788348048E+04  energy without entropy=  -0.179788324457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6572: real time      0.6663
    FORCOR:  cpu time      0.1086: real time      0.1115
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.88348048 eV

  energy  without entropy=    -1797.88324457  energy(sigma->0) =    -1797.88336253
 
 d Force = 0.4674873E-01[-0.235E-01, 0.117E+00]  d Energy = 0.4711830E-01-0.370E-03
 d Force = 0.9409737E+00[ 0.631E+00, 0.125E+01]  d Ewald  = 0.9409019E+00 0.718E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.627843    1.161473
  FORCE total and by dimension   20.117296    4.313161
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.883480  see above
  kinetic energy EKIN   =        15.627199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256282 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1930: real time      0.2005
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135960.15 KBytes
  max/ min on nodes  :       6985.49       4317.57

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.8137: real time      8.8969


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7485: real time      2.7695
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8737: real time      2.8955

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4103583E-01  (-0.3857975E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1713021 magnetization 

  free energy =  -0.179792447597E+04  energy without entropy=  -0.179792387023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2388: real time      0.2403
  RMM-DIIS:  cpu time      1.0307: real time      1.0380
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4634

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2401736E-02  (-0.2520546E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1712410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5170
  0.5170

  free energy =  -0.179792687771E+04  energy without entropy=  -0.179792626012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.2262: real time      1.2352
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6620: real time      1.6737

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5986014E-03  (-0.6014024E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1713475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524  0.7524

  free energy =  -0.179792747631E+04  energy without entropy=  -0.179792687502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.9564: real time      0.9635
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3199: real time      1.3302

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.3089930E-04  (-0.7556706E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1713475 magnetization 

  free energy =  -0.179792750721E+04  energy without entropy=  -0.179792692162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5845: real time      0.5879
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.92750721 eV

  energy  without entropy=    -1797.92692162  energy(sigma->0) =    -1797.92721442
 
 d Force = 0.4379728E-01[-0.248E-01, 0.112E+00]  d Energy = 0.4402673E-01-0.229E-03
 d Force = 0.9382293E+00[ 0.636E+00, 0.124E+01]  d Ewald  = 0.9381824E+00 0.469E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.569989    1.166218
  FORCE total and by dimension   20.199497    4.324821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.927507  see above
  kinetic energy EKIN   =        15.671340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256168 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1933: real time      0.2006
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.75 KBytes
  max/ min on nodes  :       6987.20       4316.35

    ORTHCH:  cpu time      0.2273: real time      0.2286
     LOOP+:  cpu time      8.6624: real time      8.7351


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8323: real time      2.8522
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9571: real time      2.9779

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4416105E-01  (-0.3867847E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1737172 magnetization 

  free energy =  -0.179797163736E+04  energy without entropy=  -0.179797027277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.0318: real time      1.0395
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4487: real time      1.4592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2295289E-02  (-0.2419945E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1734176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  0.5784

  free energy =  -0.179797393265E+04  energy without entropy=  -0.179797267652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      1.2333: real time      1.2428
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6535: real time      1.6657

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5292334E-03  (-0.5309627E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1735270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  0.7593  0.7593

  free energy =  -0.179797446188E+04  energy without entropy=  -0.179797320736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      0.9103: real time      0.9171
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2740: real time      1.2831

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.2882165E-04  (-0.7054291E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1735270 magnetization 

  free energy =  -0.179797449070E+04  energy without entropy=  -0.179797323545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0526
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5811: real time      0.5845
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.97449070 eV

  energy  without entropy=    -1797.97323545  energy(sigma->0) =    -1797.97386308
 
 d Force = 0.4668890E-01[-0.205E-01, 0.114E+00]  d Energy = 0.4698349E-01-0.295E-03
 d Force = 0.9430981E+00[ 0.647E+00, 0.124E+01]  d Ewald  = 0.9430922E+00 0.589E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.389602    1.169239
  FORCE total and by dimension   20.251815    4.195723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.974491  see above
  kinetic energy EKIN   =        15.718280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256210 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2059: real time      0.2139
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135955.96 KBytes
  max/ min on nodes  :       6988.00       4317.89

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.6915: real time      8.7631


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7587: real time      2.7801
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8838: real time      2.9060

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5129521E-01  (-0.2793903E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1760414 magnetization 

  free energy =  -0.179802575710E+04  energy without entropy=  -0.179802338888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0911
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0384: real time      1.0461
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4843: real time      1.4947

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2137725E-02  (-0.2209014E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1762579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.179802789482E+04  energy without entropy=  -0.179802551210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      1.2275: real time      1.2375
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6430: real time      1.6559

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5344139E-03  (-0.5338926E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1763281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.179802842923E+04  energy without entropy=  -0.179802609959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8612: real time      0.8681
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2196: real time      1.2288

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4321980E-04  (-0.6190307E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1763281 magnetization 

  free energy =  -0.179802847245E+04  energy without entropy=  -0.179802614559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6165: real time      0.6255
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.02847245 eV

  energy  without entropy=    -1798.02614559  energy(sigma->0) =    -1798.02730902
 
 d Force = 0.5372677E-01[-0.127E-01, 0.120E+00]  d Energy = 0.5398175E-01-0.255E-03
 d Force = 0.9491144E+00[ 0.657E+00, 0.124E+01]  d Ewald  = 0.9491606E+00-0.462E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0974


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.151601    1.169839
  FORCE total and by dimension   20.262209    3.930328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.028472  see above
  kinetic energy EKIN   =        15.772132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256341 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1836: real time      0.2159
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135954.84 KBytes
  max/ min on nodes  :       6989.73       4317.88

    ORTHCH:  cpu time      0.2750: real time      0.2766
     LOOP+:  cpu time      8.6545: real time      8.7796


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0737
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9775: real time      3.0000
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1157: real time      3.1394

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6069254E-01  (-0.3257561E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1791134 magnetization 

  free energy =  -0.179808912178E+04  energy without entropy=  -0.179808537087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0354: real time      1.0444
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4647

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1980559E-02  (-0.2086893E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1790789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434

  free energy =  -0.179809110234E+04  energy without entropy=  -0.179808743730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2108: real time      1.2204
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6321

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4281734E-03  (-0.4311519E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1793324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142  0.7142

  free energy =  -0.179809153051E+04  energy without entropy=  -0.179808781075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.8629: real time      0.8696
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2310

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3606518E-04  (-0.5610809E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1793324 magnetization 

  free energy =  -0.179809156657E+04  energy without entropy=  -0.179808788137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.09156657 eV

  energy  without entropy=    -1798.08788137  energy(sigma->0) =    -1798.08972397
 
 d Force = 0.6276970E-01[-0.337E-02, 0.129E+00]  d Energy = 0.6309412E-01-0.324E-03
 d Force = 0.9479997E+00[ 0.657E+00, 0.124E+01]  d Ewald  = 0.9481066E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.361003    1.167522
  FORCE total and by dimension   20.222071    3.629330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.091567  see above
  kinetic energy EKIN   =        15.834880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.256687 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1924: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135954.81 KBytes
  max/ min on nodes  :       6992.87       4316.77

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.7488: real time      8.8262


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8248: real time      2.8459
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9480: real time      2.9699

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6944762E-01  (-0.2800185E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1820585 magnetization 

  free energy =  -0.179816097813E+04  energy without entropy=  -0.179815559465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.0570: real time      1.0652
    ORTHCH:  cpu time      0.0762: real time      0.0766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4919: real time      1.5029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909076E-02  (-0.1977999E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1824054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.179816288721E+04  energy without entropy=  -0.179815747709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2333
  RMM-DIIS:  cpu time      1.2244: real time      1.2354
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6506

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4348056E-03  (-0.4404797E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1823769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444  0.6444

  free energy =  -0.179816332201E+04  energy without entropy=  -0.179815798244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      0.8487: real time      0.8554
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2079: real time      1.2171

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.3539375E-04  (-0.5126980E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1823769 magnetization 

  free energy =  -0.179816335741E+04  energy without entropy=  -0.179815795288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5834
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.16335741 eV

  energy  without entropy=    -1798.15795288  energy(sigma->0) =    -1798.16065514
 
 d Force = 0.7153495E-01[ 0.499E-02, 0.138E+00]  d Energy = 0.7179083E-01-0.256E-03
 d Force = 0.9297957E+00[ 0.637E+00, 0.122E+01]  d Ewald  = 0.9299616E+00-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.481661    1.162215
  FORCE total and by dimension   20.130159    3.338929
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.163357  see above
  kinetic energy EKIN   =        15.906249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.257109 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1855: real time      0.2330
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135958.04 KBytes
  max/ min on nodes  :       6993.71       4317.57

    ORTHCH:  cpu time      0.2227: real time      0.2244
     LOOP+:  cpu time      8.6168: real time      8.7330


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.4543: real time      3.4824
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0643: real time      0.0647
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.5941: real time      3.6232

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7523643E-01  (-0.3802007E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1838547 magnetization 

  free energy =  -0.179823855844E+04  energy without entropy=  -0.179823173028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2626: real time      0.2644
  RMM-DIIS:  cpu time      1.1306: real time      1.1404
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5948: real time      1.6078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2233353E-02  (-0.2302898E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1875138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5137
  0.5137

  free energy =  -0.179824079180E+04  energy without entropy=  -0.179823269669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2511: real time      0.2529
  RMM-DIIS:  cpu time      1.2817: real time      1.2914
    ORTHCH:  cpu time      0.0576: real time      0.0582
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7246: real time      1.7378

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4678279E-03  (-0.4866954E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1845829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3742
  0.3742  0.3742

  free energy =  -0.179824125962E+04  energy without entropy=  -0.179823445322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0126: real time      0.0128
    EDDIAG:  cpu time      0.2673: real time      0.2699
  RMM-DIIS:  cpu time      1.2100: real time      1.2219
    ORTHCH:  cpu time      0.0746: real time      0.0752
       DOS:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6425

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.4242486E-04  (-0.6299497E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1845829 magnetization 

  free energy =  -0.179824130205E+04  energy without entropy=  -0.179823395982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0812: real time      0.0821
    FORLOC:  cpu time      0.0570: real time      0.0573
    FORNL :  cpu time      0.8386: real time      0.8458
    FORCOR:  cpu time      0.1377: real time      0.1387
    FORHAR:  cpu time      0.0711: real time      0.0715
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.24130205 eV

  energy  without entropy=    -1798.23395982  energy(sigma->0) =    -1798.23763093
 
 d Force = 0.7752177E-01[ 0.993E-02, 0.145E+00]  d Energy = 0.7794464E-01-0.423E-03
 d Force = 0.8853480E+00[ 0.588E+00, 0.118E+01]  d Ewald  = 0.8855532E+00-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0951


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.510658    1.154645
  FORCE total and by dimension   19.999031    3.130593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.241302  see above
  kinetic energy EKIN   =        15.983492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.257810 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   406.401
 mean temperature <T/S>/<1/S>  :   406.401

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2496: real time      0.2649
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135957.94 KBytes
  max/ min on nodes  :       6995.19       4317.74

    ORTHCH:  cpu time      0.3146: real time      0.3170
     LOOP+:  cpu time     10.4235: real time     10.5519


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time      3.3486: real time      3.3749
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0681: real time      0.0684
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      3.5093: real time      3.5368

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7652337E-01  (-0.2661753E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1890168 magnetization 

  free energy =  -0.179831778299E+04  energy without entropy=  -0.179830817409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1083
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2553: real time      0.2571
  RMM-DIIS:  cpu time      1.1217: real time      1.1449
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2070998E-02  (-0.2156660E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1865793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4521
  0.4521

  free energy =  -0.179831985399E+04  energy without entropy=  -0.179831142702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2449: real time      0.2465
  RMM-DIIS:  cpu time      1.2794: real time      1.2898
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7132: real time      1.7265

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4585925E-03  (-0.4748563E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1903283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3661
  0.3661  0.3661

  free energy =  -0.179832031258E+04  energy without entropy=  -0.179831057365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2390: real time      0.2405
  RMM-DIIS:  cpu time      0.8773: real time      0.8842
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2469: real time      1.2562

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4000792E-04  (-0.5802748E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1903283 magnetization 

  free energy =  -0.179832035259E+04  energy without entropy=  -0.179831137689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5894: real time      0.5936
    FORCOR:  cpu time      0.1034: real time      0.1039
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.32035259 eV

  energy  without entropy=    -1798.31137689  energy(sigma->0) =    -1798.31586474
 
 d Force = 0.7864549E-01[ 0.947E-02, 0.148E+00]  d Energy = 0.7905054E-01-0.405E-03
 d Force = 0.8074118E+00[ 0.504E+00, 0.111E+01]  d Ewald  = 0.8076320E+00-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.452890    1.146064
  FORCE total and by dimension   19.850416    3.046696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.320353  see above
  kinetic energy EKIN   =        16.061797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.258556 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1863: real time      0.2328
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135954.44 KBytes
  max/ min on nodes  :       6995.25       4318.80

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      9.4381: real time      9.5742


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8495: real time      2.8714
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9974

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7192502E-01  (-0.2863427E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1902131 magnetization 

  free energy =  -0.179839223760E+04  energy without entropy=  -0.179838128782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0795
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2282: real time      0.2300
  RMM-DIIS:  cpu time      1.0250: real time      1.0328
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4543: real time      1.4662

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2144170E-02  (-0.2325290E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1957478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5143
  0.5143

  free energy =  -0.179839438177E+04  energy without entropy=  -0.179838172230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.2547: real time      1.2646
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6672: real time      1.6799

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4479886E-03  (-0.4669949E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1888547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3467
  0.4164  0.2770

  free energy =  -0.179839482976E+04  energy without entropy=  -0.179838488792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2560: real time      0.2576
  RMM-DIIS:  cpu time      1.4429: real time      1.4526
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8266: real time      1.8392

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) : 0.1309352E-04  (-0.6519336E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1888547 magnetization 

  free energy =  -0.179839481666E+04  energy without entropy=  -0.179838339410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5835
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.39481666 eV

  energy  without entropy=    -1798.38339410  energy(sigma->0) =    -1798.38910538
 
 d Force = 0.7405104E-01[ 0.347E-02, 0.145E+00]  d Energy = 0.7446408E-01-0.413E-03
 d Force = 0.6910335E+00[ 0.380E+00, 0.100E+01]  d Ewald  = 0.6912408E+00-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.315888    1.137703
  FORCE total and by dimension   19.705602    2.897212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.394817  see above
  kinetic energy EKIN   =        16.135503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.259314 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1885: real time      0.1983
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135949.32 KBytes
  max/ min on nodes  :       6996.04       4318.59

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.2626: real time      9.3643


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8163: real time      2.8376
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9424: real time      2.9646

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6165901E-01  (-0.2734924E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1962955 magnetization 

  free energy =  -0.179845648877E+04  energy without entropy=  -0.179844243876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2329: real time      0.2346
  RMM-DIIS:  cpu time      1.1148: real time      1.1226
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5301: real time      1.5407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2128200E-02  (-0.2222413E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1903610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4926
  0.4926

  free energy =  -0.179845861697E+04  energy without entropy=  -0.179844706140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2337: real time      0.2364
  RMM-DIIS:  cpu time      1.2034: real time      1.2204
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6189: real time      1.6397

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4033587E-03  (-0.4412890E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2017852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3680
  0.5243  0.2117

  free energy =  -0.179845902033E+04  energy without entropy=  -0.179844355230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8935: real time      0.9005
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2538: real time      1.2632

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) : 0.5520749E-04  (-0.6034188E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2017852 magnetization 

  free energy =  -0.179845896512E+04  energy without entropy=  -0.179844565040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6058: real time      0.6093
    FORCOR:  cpu time      0.1283: real time      0.1288
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.45896512 eV

  energy  without entropy=    -1798.44565040  energy(sigma->0) =    -1798.45230776
 
 d Force = 0.6388583E-01[-0.810E-02, 0.136E+00]  d Energy = 0.6414846E-01-0.263E-03
 d Force = 0.5365199E+00[ 0.218E+00, 0.855E+00]  d Ewald  = 0.5367016E+00-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1190: real time      0.1195


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.113235    1.130996
  FORCE total and by dimension   19.589430    2.798620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.458965  see above
  kinetic energy EKIN   =        16.199097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.259868 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1977: real time      0.2076
    FEWALD:  cpu time      0.0091: real time      0.0091

 real space projection operators:
  total allocation   :     135948.92 KBytes
  max/ min on nodes  :       6997.12       4319.84

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.8111: real time      8.8954


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7700: real time      2.7911
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8952: real time      2.9172

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4625309E-01  (-0.2929430E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1965544 magnetization 

  free energy =  -0.179850527341E+04  energy without entropy=  -0.179849031413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.0694: real time      1.0798
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4886: real time      1.5018

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2608251E-02  (-0.2893446E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2074908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4751
  0.4751

  free energy =  -0.179850788166E+04  energy without entropy=  -0.179848962210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2363: real time      0.2377
  RMM-DIIS:  cpu time      1.2150: real time      1.2272
    ORTHCH:  cpu time      0.0725: real time      0.0728
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6478: real time      1.6628

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.6309165E-03  (-0.6199595E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1905149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3755
  0.5577  0.1933

  free energy =  -0.179850851258E+04  energy without entropy=  -0.179849620041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0549: real time      1.0630
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4696: real time      1.4805

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.2276667E-03  (-0.8659164E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1996018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5468
  0.7208  0.7208  0.1987

  free energy =  -0.179850828491E+04  energy without entropy=  -0.179849276990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2340: real time      0.2359
  RMM-DIIS:  cpu time      0.7900: real time      0.7972
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1509: real time      1.1620

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) : 0.4147759E-04  (-0.3838004E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1996018 magnetization 

  free energy =  -0.179850824344E+04  energy without entropy=  -0.179849242226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5803: real time      0.5837
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.50824344 eV

  energy  without entropy=    -1798.49242226  energy(sigma->0) =    -1798.50033285
 
 d Force = 0.4914895E-01[-0.237E-01, 0.122E+00]  d Energy = 0.4927832E-01-0.129E-03
 d Force = 0.3458701E+00[ 0.206E-01, 0.671E+00]  d Ewald  = 0.3459946E+00-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.867278    1.127221
  FORCE total and by dimension   19.524045    2.707324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.508243  see above
  kinetic energy EKIN   =        16.248058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260185 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1901: real time      0.2000
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.73 KBytes
  max/ min on nodes  :       6996.26       4321.12

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      9.9912: real time     10.0845


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8139: real time      2.8348
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9405: real time      2.9622

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2876652E-01  (-0.3103516E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2045704 magnetization 

  free energy =  -0.179853705143E+04  energy without entropy=  -0.179851854329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.0268: real time      1.0351
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0657: real time      0.0665
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.4587: real time      1.4702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2491026E-02  (-0.2611820E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1932117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4229
  0.4229

  free energy =  -0.179853954245E+04  energy without entropy=  -0.179852520041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0857
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2341: real time      0.2358
  RMM-DIIS:  cpu time      1.2138: real time      1.2235
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6549: real time      1.6678

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5355483E-03  (-0.6074684E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2146742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3878
  0.6063  0.1692

  free energy =  -0.179854007800E+04  energy without entropy=  -0.179851896273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0186: real time      1.0277
    ORTHCH:  cpu time      0.0737: real time      0.0743
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0744: real time      0.0750
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4720: real time      1.4845

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) : 0.2066063E-03  (-0.7410086E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2030972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5460
  0.7355  0.7355  0.1669

  free energy =  -0.179853987140E+04  energy without entropy=  -0.179852244631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0163: real time      0.0164
    EDDIAG:  cpu time      0.3065: real time      0.3090
  RMM-DIIS:  cpu time      0.8715: real time      0.8783
    ORTHCH:  cpu time      0.0678: real time      0.0684
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3309: real time      1.3417

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) : 0.1838090E-04  (-0.3028615E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2030972 magnetization 

  free energy =  -0.179853985302E+04  energy without entropy=  -0.179852225015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0683: real time      0.0688
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.7016: real time      0.7064
    FORCOR:  cpu time      0.1182: real time      0.1187
    FORHAR:  cpu time      0.0588: real time      0.0590
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53985302 eV

  energy  without entropy=    -1798.52225015  energy(sigma->0) =    -1798.53105158
 
 d Force = 0.3151193E-01[-0.419E-01, 0.105E+00]  d Energy = 0.3160958E-01-0.976E-04
 d Force = 0.1265207E+00[-0.204E+00, 0.457E+00]  d Ewald  = 0.1265834E+00-0.627E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0958


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.596538    1.127140
  FORCE total and by dimension   19.522646    2.969394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.539853  see above
  kinetic energy EKIN   =        16.279510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260343 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2026: real time      0.2360
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135953.13 KBytes
  max/ min on nodes  :       6997.50       4319.93

    ORTHCH:  cpu time      0.2549: real time      0.2565
     LOOP+:  cpu time     10.4257: real time     10.5543


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0633
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.0897: real time      3.1152
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2240: real time      3.2506

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1082786E-01  (-0.3178711E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2038606 magnetization 

  free energy =  -0.179855069925E+04  energy without entropy=  -0.179853185924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0623
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2390: real time      0.2409
  RMM-DIIS:  cpu time      1.0664: real time      1.0747
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2419829E-02  (-0.2311849E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2224390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2765
  0.2765

  free energy =  -0.179855311908E+04  energy without entropy=  -0.179852892083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      1.2232: real time      1.2326
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6433: real time      1.6555

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.2143499E-03  (-0.5019262E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1997989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3438
  0.5354  0.1522

  free energy =  -0.179855333343E+04  energy without entropy=  -0.179853613706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.9041: real time      0.9110
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3150: real time      1.3247

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) : 0.1124761E-03  (-0.5985455E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2070990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  0.8351  0.8351  0.1540

  free energy =  -0.179855322096E+04  energy without entropy=  -0.179853365386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.7674: real time      0.7732
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1264: real time      1.1345

 eigenvalue-minimisations  :  1037
 total energy-change (2. order) : 0.2662785E-04  (-0.3159327E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2070990 magnetization 

  free energy =  -0.179855319433E+04  energy without entropy=  -0.179853328944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5871: real time      0.5906
    FORCOR:  cpu time      0.1027: real time      0.1033
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.55319433 eV

  energy  without entropy=    -1798.53328944  energy(sigma->0) =    -1798.54324188
 
 d Force = 0.1327832E-01[-0.597E-01, 0.862E-01]  d Energy = 0.1334131E-01-0.630E-04
 d Force =-0.1142094E+00[-0.448E+00, 0.219E+00]  d Ewald  =-0.1142141E+00 0.466E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.715960    1.130467
  FORCE total and by dimension   19.580267    3.360450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.553194  see above
  kinetic energy EKIN   =        16.292858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260337 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1841: real time      0.2461
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135948.02 KBytes
  max/ min on nodes  :       6998.07       4321.25

    ORTHCH:  cpu time      0.2293: real time      0.2307
     LOOP+:  cpu time     10.1478: real time     10.2885


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7887: real time      2.8099
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0622: real time      0.0644
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9239: real time      2.9478

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5391279E-02  (-0.2447854E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2131076 magnetization 

  free energy =  -0.179854782968E+04  energy without entropy=  -0.179852548840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0941
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0481: real time      1.0559
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4857: real time      1.5038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2232049E-02  (-0.2023436E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1972316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2525
  0.2525

  free energy =  -0.179855006173E+04  energy without entropy=  -0.179853282585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2802: real time      0.2817
  RMM-DIIS:  cpu time      1.2564: real time      1.2665
    ORTHCH:  cpu time      0.0550: real time      0.0554
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7184: real time      1.7313

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9184053E-04  (-0.4280469E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2165877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3050
  0.4549  0.1551

  free energy =  -0.179855015357E+04  energy without entropy=  -0.179852708981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8474: real time      0.8547
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2277: real time      1.2374

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) : 0.1971639E-04  (-0.5094359E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2165877 magnetization 

  free energy =  -0.179855013385E+04  energy without entropy=  -0.179852875259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.5806: real time      0.5841
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.55013385 eV

  energy  without entropy=    -1798.52875259  energy(sigma->0) =    -1798.53944322
 
 d Force =-0.3301790E-02[-0.756E-01, 0.690E-01]  d Energy =-0.3060478E-02-0.241E-03
 d Force =-0.3664904E+00[-0.701E+00,-0.320E-01]  d Ewald  =-0.3665395E+00 0.492E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.168750    1.137017
  FORCE total and by dimension   19.693713    3.689369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.550134  see above
  kinetic energy EKIN   =        16.289737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260397 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1906: real time      0.2019
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135953.68 KBytes
  max/ min on nodes  :       7001.23       4324.54

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.7065: real time      8.8123


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7869: real time      2.8074
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9129: real time      2.9342

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1830985E-01  (-0.1923771E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2126996 magnetization 

  free energy =  -0.179853184372E+04  energy without entropy=  -0.179850927982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0234: real time      1.0312
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2202982E-02  (-0.2089402E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2293683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2115
  0.2115

  free energy =  -0.179853404670E+04  energy without entropy=  -0.179850690253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2911: real time      0.2928
  RMM-DIIS:  cpu time      1.2207: real time      1.2325
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6934: real time      1.7081

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.2456374E-03  (-0.5079415E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2091113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2748
  0.4175  0.1321

  free energy =  -0.179853429233E+04  energy without entropy=  -0.179851275231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0854
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      0.8875: real time      0.8939
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2478: real time      1.2763

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) : 0.3164491E-04  (-0.5415260E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2091113 magnetization 

  free energy =  -0.179853426069E+04  energy without entropy=  -0.179851110902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5927: real time      0.5964
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53426069 eV

  energy  without entropy=    -1798.51110902  energy(sigma->0) =    -1798.52268485
 
 d Force =-0.1624128E-01[-0.870E-01, 0.545E-01]  d Energy =-0.1587316E-01-0.368E-03
 d Force =-0.6230775E+00[-0.957E+00,-0.289E+00]  d Ewald  =-0.6231688E+00 0.913E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.540329    1.145676
  FORCE total and by dimension   19.843685    4.014294
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.534261  see above
  kinetic energy EKIN   =        16.273746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260514 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1918: real time      0.2011
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.76 KBytes
  max/ min on nodes  :       7003.39       4324.97

    ORTHCH:  cpu time      0.2250: real time      0.2267
     LOOP+:  cpu time      8.6463: real time      8.7419


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.4502: real time      3.4731
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.5764: real time      3.6002

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2648375E-01  (-0.3219912E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2200169 magnetization 

  free energy =  -0.179850780858E+04  energy without entropy=  -0.179848251791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      1.0244: real time      1.0320
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2377209E-02  (-0.2472962E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2070417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3398
  0.3398

  free energy =  -0.179851018579E+04  energy without entropy=  -0.179848865186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2346
  RMM-DIIS:  cpu time      1.2024: real time      1.2115
    ORTHCH:  cpu time      0.0974: real time      0.0978
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6596: real time      1.6728

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5305295E-03  (-0.5415265E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2326288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3430
  0.5582  0.1277

  free energy =  -0.179851071632E+04  energy without entropy=  -0.179848234862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.9264: real time      0.9340
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3367: real time      1.3468

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) : 0.2613679E-03  (-0.7074861E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2180830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4872
  0.6673  0.6673  0.1270

  free energy =  -0.179851045495E+04  energy without entropy=  -0.179848588066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      0.7079: real time      0.7135
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0658: real time      1.0742

 eigenvalue-minimisations  :   986
 total energy-change (2. order) : 0.2168291E-04  (-0.2678526E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.2180830 magnetization 

  free energy =  -0.179851043327E+04  energy without entropy=  -0.179848577838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1056: real time      0.1059
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.51043327 eV

  energy  without entropy=    -1798.48577838  energy(sigma->0) =    -1798.49810582
 
 d Force =-0.2400489E-01[-0.931E-01, 0.451E-01]  d Energy =-0.2382742E-01-0.177E-03
 d Force =-0.8767538E+00[-0.121E+01,-0.544E+00]  d Ewald  =-0.8768754E+00 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.1025


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.799639    1.154932
  FORCE total and by dimension   20.004016    4.417070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.510433  see above
  kinetic energy EKIN   =        16.250009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260424 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1841: real time      0.2302
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135955.92 KBytes
  max/ min on nodes  :       7001.77       4325.93

    ORTHCH:  cpu time      0.2253: real time      0.2271
     LOOP+:  cpu time     10.4183: real time     10.5664


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8860: real time      2.9078
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0105: real time      3.0333

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.2904943E-01  (-0.2800785E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2191565 magnetization 

  free energy =  -0.179848140553E+04  energy without entropy=  -0.179845604324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0844
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.0918: real time      1.0995
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5225: real time      1.5326

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2374636E-02  (-0.2333012E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2389580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2402
  0.2402

  free energy =  -0.179848378016E+04  energy without entropy=  -0.179845341972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2562: real time      0.2583
  RMM-DIIS:  cpu time      1.2508: real time      1.2642
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6880: real time      1.7047

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3116056E-03  (-0.5602085E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2094666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3484
  0.5747  0.1220

  free energy =  -0.179848409177E+04  energy without entropy=  -0.179846127383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.9401: real time      0.9470
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3497: real time      1.3592

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) : 0.2170333E-03  (-0.6168180E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2206055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5288
  0.7319  0.7319  0.1226

  free energy =  -0.179848387474E+04  energy without entropy=  -0.179845797012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2800: real time      0.2820
  RMM-DIIS:  cpu time      0.7335: real time      0.7389
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1424: real time      1.1508

 eigenvalue-minimisations  :  1021
 total energy-change (2. order) : 0.2298450E-04  (-0.3115689E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2206055 magnetization 

  free energy =  -0.179848385175E+04  energy without entropy=  -0.179845771703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0496
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5913: real time      0.5958
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.48385175 eV

  energy  without entropy=    -1798.45771703  energy(sigma->0) =    -1798.47078439
 
 d Force =-0.2663784E-01[-0.944E-01, 0.411E-01]  d Energy =-0.2658152E-01-0.563E-04
 d Force =-0.1124457E+01[-0.146E+01,-0.793E+00]  d Ewald  =-0.1124591E+01 0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.936089    1.163664
  FORCE total and by dimension   20.155253    4.782903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.483852  see above
  kinetic energy EKIN   =        16.223611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260241 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   419.814
 mean temperature <T/S>/<1/S>  :   419.814

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1946: real time      0.2131
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135949.34 KBytes
  max/ min on nodes  :       7001.97       4328.48

    ORTHCH:  cpu time      0.2231: real time      0.2246
     LOOP+:  cpu time     10.0824: real time     10.1793


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7807: real time      2.8019
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9065: real time      2.9286

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2732584E-01  (-0.3535747E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2249785 magnetization 

  free energy =  -0.179845654890E+04  energy without entropy=  -0.179842887603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0260: real time      1.0337
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2323692E-02  (-0.2409539E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2105317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3198
  0.3198

  free energy =  -0.179845887259E+04  energy without entropy=  -0.179843518262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2675: real time      1.2780
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6812: real time      1.6944

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.6084502E-03  (-0.6114954E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2404163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3817
  0.6461  0.1174

  free energy =  -0.179845948104E+04  energy without entropy=  -0.179842842076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9099: real time      0.9172
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3199: real time      1.3297

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) : 0.3199882E-03  (-0.6993645E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2233779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  0.6021  0.6021  0.1165

  free energy =  -0.179845916105E+04  energy without entropy=  -0.179843221421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2732: real time      0.2747
  RMM-DIIS:  cpu time      0.7139: real time      0.7192
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1148: real time      1.1225

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1321467E-05  (-0.2375284E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2233779 magnetization 

  free energy =  -0.179845916237E+04  energy without entropy=  -0.179843214037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5873
    FORCOR:  cpu time      0.1028: real time      0.1034
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.45916237 eV

  energy  without entropy=    -1798.43214037  energy(sigma->0) =    -1798.44565137
 
 d Force =-0.2474483E-01[-0.913E-01, 0.418E-01]  d Energy =-0.2468938E-01-0.554E-04
 d Force =-0.1364623E+01[-0.169E+01,-0.103E+01]  d Ewald  =-0.1364759E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0958


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.189484    1.170817
  FORCE total and by dimension   20.279146    5.108911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.459162  see above
  kinetic energy EKIN   =        16.199040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260123 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1829: real time      0.2346
    FEWALD:  cpu time      0.0075: real time      0.0078

 real space projection operators:
  total allocation   :     135949.31 KBytes
  max/ min on nodes  :       7004.13       4329.25

    ORTHCH:  cpu time      0.2271: real time      0.2286
     LOOP+:  cpu time      9.8004: real time      9.9481


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      3.8373: real time      3.8784
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0719: real time      0.0724
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9874: real time      4.0298

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2183681E-01  (-0.3124736E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2240613 magnetization 

  free energy =  -0.179843732424E+04  energy without entropy=  -0.179840973399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0681
    SETDIJ:  cpu time      0.0147: real time      0.0149
    EDDIAG:  cpu time      0.2920: real time      0.2942
  RMM-DIIS:  cpu time      1.1897: real time      1.2024
    ORTHCH:  cpu time      0.0694: real time      0.0699
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0745: real time      0.0755
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7105: real time      1.7277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2223540E-02  (-0.2174304E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2409056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2214
  0.2214

  free energy =  -0.179843954778E+04  energy without entropy=  -0.179840795381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0699
    SETDIJ:  cpu time      0.0162: real time      0.0163
    EDDIAG:  cpu time      0.3771: real time      0.3810
  RMM-DIIS:  cpu time      1.6599: real time      1.6780
    ORTHCH:  cpu time      0.0747: real time      0.0758
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0781
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2772: real time      2.3019

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3797073E-03  (-0.5599608E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2157705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3339
  0.5551  0.1126

  free energy =  -0.179843992748E+04  energy without entropy=  -0.179841436227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0691
    SETDIJ:  cpu time      0.0165: real time      0.0169
    EDDIAG:  cpu time      0.3255: real time      0.3289
  RMM-DIIS:  cpu time      1.1210: real time      1.1322
    ORTHCH:  cpu time      0.0732: real time      0.0737
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0784
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6848: real time      1.7022

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) : 0.1193110E-03  (-0.5664476E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2250924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4759
  0.6571  0.6571  0.1135

  free energy =  -0.179843980817E+04  energy without entropy=  -0.179841183816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0684
    SETDIJ:  cpu time      0.0161: real time      0.0162
    EDDIAG:  cpu time      0.3629: real time      0.3667
  RMM-DIIS:  cpu time      0.9231: real time      0.9332
    ORTHCH:  cpu time      0.0741: real time      0.0749
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4602

 eigenvalue-minimisations  :   943
 total energy-change (2. order) : 0.8448544E-05  (-0.1997052E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2250924 magnetization 

  free energy =  -0.179843979972E+04  energy without entropy=  -0.179841172692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0777: real time      0.0783
    FORLOC:  cpu time      0.0541: real time      0.0547
    FORNL :  cpu time      0.8081: real time      0.8154
    FORCOR:  cpu time      0.1340: real time      0.1349
    FORHAR:  cpu time      0.0690: real time      0.0695
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43979972 eV

  energy  without entropy=    -1798.41172692  energy(sigma->0) =    -1798.42576332
 
 d Force =-0.1946056E-01[-0.852E-01, 0.463E-01]  d Energy =-0.1936265E-01-0.979E-04
 d Force =-0.1599134E+01[-0.193E+01,-0.127E+01]  d Ewald  =-0.1599270E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0952


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.453727    1.175713
  FORCE total and by dimension   20.363941    5.377577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.439800  see above
  kinetic energy EKIN   =        16.179665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260135 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2273: real time      0.2772
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135954.23 KBytes
  max/ min on nodes  :       7005.07       4331.41

    ORTHCH:  cpu time      0.2892: real time      0.2916
     LOOP+:  cpu time     12.8981: real time     13.0967


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0708
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time      3.9899: real time      4.0330
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0785
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.1575: real time      4.2022

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1424644E-01  (-0.2255310E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2268668 magnetization 

  free energy =  -0.179842556174E+04  energy without entropy=  -0.179839647756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0742
    SETDIJ:  cpu time      0.0172: real time      0.0173
    EDDIAG:  cpu time      0.3485: real time      0.3512
  RMM-DIIS:  cpu time      1.2917: real time      1.3033
    ORTHCH:  cpu time      0.0657: real time      0.0663
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0677: real time      0.0681
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8625: real time      1.8832

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757009E-02  (-0.1956539E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2201938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4347
  0.4347

  free energy =  -0.179842731874E+04  energy without entropy=  -0.179840005797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1171: real time      0.1179
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2720: real time      0.2739
  RMM-DIIS:  cpu time      1.3700: real time      1.3809
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8980: real time      1.9124

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7095952E-03  (-0.5059050E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2442543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3516
  0.5968  0.1064

  free energy =  -0.179842802834E+04  energy without entropy=  -0.179839534340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2569: real time      0.2587
  RMM-DIIS:  cpu time      0.8756: real time      0.8823
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3274: real time      1.3375

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) : 0.3355274E-03  (-0.5410136E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2268949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4445
  0.6135  0.6135  0.1064

  free energy =  -0.179842769281E+04  energy without entropy=  -0.179839894564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2465: real time      0.2482
  RMM-DIIS:  cpu time      0.7124: real time      0.7178
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0922: real time      1.1002

 eigenvalue-minimisations  :   945
 total energy-change (2. order) : 0.6612107E-05  (-0.1946295E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2268949 magnetization 

  free energy =  -0.179842768620E+04  energy without entropy=  -0.179839891914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0401: real time      0.0403
    FORNL :  cpu time      0.6115: real time      0.6151
    FORCOR:  cpu time      0.1056: real time      0.1060
    FORHAR:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.42768620 eV

  energy  without entropy=    -1798.39891914  energy(sigma->0) =    -1798.41330267
 
 d Force =-0.1228809E-01[-0.776E-01, 0.530E-01]  d Energy =-0.1211352E-01-0.175E-03
 d Force =-0.1829807E+01[-0.216E+01,-0.150E+01]  d Ewald  =-0.1829935E+01 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0854


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.645361    1.177835
  FORCE total and by dimension   20.400705    5.573078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.427686  see above
  kinetic energy EKIN   =        16.167360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260326 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1879: real time      0.2338
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.84 KBytes
  max/ min on nodes  :       7006.40       4335.35

    ORTHCH:  cpu time      0.2318: real time      0.2333
     LOOP+:  cpu time     11.7283: real time     11.9306


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0823
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      2.9070: real time      2.9284
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0652: real time      0.0655
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0702: real time      3.0927

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6608597E-02  (-0.1883756E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2263283 magnetization 

  free energy =  -0.179842108421E+04  energy without entropy=  -0.179839186598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0845
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0263: real time      1.0340
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4642: real time      1.4752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674201E-02  (-0.1864845E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2335210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4312
  0.4312

  free energy =  -0.179842275842E+04  energy without entropy=  -0.179839190780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2309: real time      1.2403
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6426: real time      1.6547

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.7023237E-03  (-0.5061161E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2115937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3555
  0.5978  0.1132

  free energy =  -0.179842346074E+04  energy without entropy=  -0.179839786713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8324: real time      0.8385
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2448: real time      1.2535

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.3177026E-03  (-0.5098779E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2269659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4439
  0.6090  0.6090  0.1136

  free energy =  -0.179842314304E+04  energy without entropy=  -0.179839371294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.6802: real time      0.6855
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0376: real time      1.0455

 eigenvalue-minimisations  :   945
 total energy-change (2. order) : 0.3892397E-05  (-0.1875760E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2269659 magnetization 

  free energy =  -0.179842313914E+04  energy without entropy=  -0.179839366379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.42313914 eV

  energy  without entropy=    -1798.39366379  energy(sigma->0) =    -1798.40840147
 
 d Force =-0.4732290E-02[-0.700E-01, 0.605E-01]  d Energy =-0.4547055E-02-0.185E-03
 d Force =-0.2060523E+01[-0.239E+01,-0.173E+01]  d Ewald  =-0.2060660E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.760728    1.177433
  FORCE total and by dimension   20.393737    5.691747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.423139  see above
  kinetic energy EKIN   =        16.162524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260615 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1844: real time      0.2201
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135957.30 KBytes
  max/ min on nodes  :       7004.67       4337.52

    ORTHCH:  cpu time      0.2269: real time      0.2284
     LOOP+:  cpu time      9.8050: real time      9.9264


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8863: real time      2.9077
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0132: real time      3.0355

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.4013278E-03  (-0.2595240E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2262121 magnetization 

  free energy =  -0.179842274171E+04  energy without entropy=  -0.179839258840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0984: real time      1.1085
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5094: real time      1.5222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859865E-02  (-0.2070101E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2195379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4381
  0.4381

  free energy =  -0.179842460157E+04  energy without entropy=  -0.179839636627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2336
  RMM-DIIS:  cpu time      1.2642: real time      1.2741
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6739: real time      1.6891

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.8189956E-03  (-0.5453148E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2471681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3564
  0.6113  0.1015

  free energy =  -0.179842542057E+04  energy without entropy=  -0.179839122219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      0.8512: real time      0.8585
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2590: real time      1.2689

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) : 0.4517601E-03  (-0.5984066E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2269623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3761
  0.5137  0.5137  0.1010

  free energy =  -0.179842496881E+04  energy without entropy=  -0.179839517463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.6881: real time      0.6937
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0441: real time      1.0519

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.7959185E-05  (-0.1908362E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2269623 magnetization 

  free energy =  -0.179842497677E+04  energy without entropy=  -0.179839516313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6921: real time      0.6974
    FORCOR:  cpu time      0.1369: real time      0.1376
    FORHAR:  cpu time      0.0866: real time      0.0870
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.42497677 eV

  energy  without entropy=    -1798.39516313  energy(sigma->0) =    -1798.41006995
 
 d Force = 0.1669763E-02[-0.640E-01, 0.673E-01]  d Energy = 0.1837624E-02-0.168E-03
 d Force =-0.2293827E+01[-0.263E+01,-0.196E+01]  d Ewald  =-0.2293966E+01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.2865


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.790806    1.174370
  FORCE total and by dimension   20.340680    5.723857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.424977  see above
  kinetic energy EKIN   =        16.164011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.260966 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.2218: real time      0.2906
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135954.42 KBytes
  max/ min on nodes  :       7004.05       4339.46

    ORTHCH:  cpu time      0.2865: real time      0.2885
     LOOP+:  cpu time     10.3634: real time     10.7069


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0669
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.3090: real time      3.3742
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.4525: real time      3.5189

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3209057E-02  (-0.2916818E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2252333 magnetization 

  free energy =  -0.179842817787E+04  energy without entropy=  -0.179839809474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0652
    SETDIJ:  cpu time      0.0342: real time      0.0343
    EDDIAG:  cpu time      0.2524: real time      0.2541
  RMM-DIIS:  cpu time      1.0732: real time      1.0812
    ORTHCH:  cpu time      0.0588: real time      0.0593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5421: real time      1.5540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911780E-02  (-0.2189188E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2290973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974

  free energy =  -0.179843008965E+04  energy without entropy=  -0.179839910514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2409: real time      0.2435
  RMM-DIIS:  cpu time      1.2585: real time      1.2683
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6856: real time      1.6993

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.7411007E-03  (-0.5230908E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2100331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3744
  0.6377  0.1112

  free energy =  -0.179843083075E+04  energy without entropy=  -0.179840437521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2358
  RMM-DIIS:  cpu time      0.8567: real time      0.8634
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2756: real time      1.2849

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2982499E-03  (-0.5810256E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2253582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  0.5803  0.5803  0.1113

  free energy =  -0.179843053250E+04  energy without entropy=  -0.179840030197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.6834: real time      0.6886
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0428: real time      1.0505

 eigenvalue-minimisations  :   946
 total energy-change (2. order) : 0.8478833E-05  (-0.1811290E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2253582 magnetization 

  free energy =  -0.179843052402E+04  energy without entropy=  -0.179840030019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.6389: real time      0.6478
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43052402 eV

  energy  without entropy=    -1798.40030019  energy(sigma->0) =    -1798.41541211
 
 d Force = 0.5442148E-02[-0.610E-01, 0.718E-01]  d Energy = 0.5547250E-02-0.105E-03
 d Force =-0.2532634E+01[-0.287E+01,-0.219E+01]  d Ewald  =-0.2532784E+01 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.745779    1.169342
  FORCE total and by dimension   20.253600    5.680314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.430524  see above
  kinetic energy EKIN   =        16.169218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.261306 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1859: real time      0.2245
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135964.06 KBytes
  max/ min on nodes  :       7007.06       4342.74

    ORTHCH:  cpu time      0.2272: real time      0.2287
     LOOP+:  cpu time     10.3987: real time     10.5615


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9303: real time      2.9518
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0569: real time      3.0794

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3605502E-02  (-0.2096279E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2219336 magnetization 

  free energy =  -0.179843413800E+04  energy without entropy=  -0.179840359401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0263: real time      1.0343
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1779284E-02  (-0.2257670E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2260698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.179843591728E+04  energy without entropy=  -0.179840479935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.2197: real time      1.2293
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6416

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6033044E-03  (-0.5191446E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2127876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3871
  0.6498  0.1244

  free energy =  -0.179843652059E+04  energy without entropy=  -0.179840870035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8393: real time      0.8459
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2575

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) : 0.1374950E-03  (-0.5573114E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2256578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  0.6088  0.6088  0.1060

  free energy =  -0.179843638309E+04  energy without entropy=  -0.179840550723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.6706: real time      0.6756
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0286: real time      1.0360

 eigenvalue-minimisations  :   921
 total energy-change (2. order) : 0.4614632E-04  (-0.1540059E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2256578 magnetization 

  free energy =  -0.179843633695E+04  energy without entropy=  -0.179840573605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1034: real time      0.1040
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43633695 eV

  energy  without entropy=    -1798.40573605  energy(sigma->0) =    -1798.42103650
 
 d Force = 0.5753249E-02[-0.615E-01, 0.730E-01]  d Energy = 0.5812928E-02-0.597E-04
 d Force =-0.2777282E+01[-0.312E+01,-0.244E+01]  d Ewald  =-0.2777446E+01 0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.608551    1.162299
  FORCE total and by dimension   20.131615    5.543929
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.436337  see above
  kinetic energy EKIN   =        16.174701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.261636 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1918: real time      0.2020
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135968.35 KBytes
  max/ min on nodes  :       7007.95       4344.49

    ORTHCH:  cpu time      0.2628: real time      0.2644
     LOOP+:  cpu time      9.7859: real time      9.8697


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7617: real time      2.7827
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8859: real time      2.9078

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7317341E-04  (-0.2997588E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2218077 magnetization 

  free energy =  -0.179843630992E+04  energy without entropy=  -0.179840547603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0363: real time      1.0445
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4606

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1964722E-02  (-0.2325627E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2135945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4913
  0.4913

  free energy =  -0.179843827464E+04  energy without entropy=  -0.179840942337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0121
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.2137: real time      1.2241
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6375

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.1033065E-02  (-0.5455344E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2456036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3758
  0.6534  0.0981

  free energy =  -0.179843930771E+04  energy without entropy=  -0.179840340967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      0.8890: real time      0.8962
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3003: real time      1.3105

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) : 0.6894192E-03  (-0.6883673E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2199066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4340
  0.6034  0.6034  0.0953

  free energy =  -0.179843861829E+04  energy without entropy=  -0.179840829343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      0.6995: real time      0.7052
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0535: real time      1.0614

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.1666884E-04  (-0.2600823E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2199066 magnetization 

  free energy =  -0.179843863496E+04  energy without entropy=  -0.179840822640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0432: real time      0.0436
    FORNL :  cpu time      0.8078: real time      0.8379
    FORCOR:  cpu time      0.1334: real time      0.1341
    FORHAR:  cpu time      0.0674: real time      0.0678
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43863496 eV

  energy  without entropy=    -1798.40822640  energy(sigma->0) =    -1798.42343068
 
 d Force = 0.2197825E-02[-0.659E-01, 0.703E-01]  d Energy = 0.2298009E-02-0.100E-03
 d Force =-0.3027140E+01[-0.337E+01,-0.268E+01]  d Ewald  =-0.3027327E+01 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0919


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.399487    1.154293
  FORCE total and by dimension   19.992949    5.334676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.438635  see above
  kinetic energy EKIN   =        16.176628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.262007 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2192: real time      0.2706
    FEWALD:  cpu time      0.0093: real time      0.0094

 real space projection operators:
  total allocation   :     135968.44 KBytes
  max/ min on nodes  :       7009.59       4343.14

    ORTHCH:  cpu time      0.2807: real time      0.2828
     LOOP+:  cpu time     10.0466: real time     10.2236


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time      3.3191: real time      3.3461
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0595: real time      0.0599
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.4649: real time      3.4930

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.7286839E-02  (-0.2576146E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2149330 magnetization 

  free energy =  -0.179843133145E+04  energy without entropy=  -0.179840075863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0835
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2493: real time      0.2511
  RMM-DIIS:  cpu time      1.0756: real time      1.0838
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5343: real time      1.5498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939654E-02  (-0.2330169E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2272256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4344
  0.4344

  free energy =  -0.179843327110E+04  energy without entropy=  -0.179840030011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2423: real time      0.2440
  RMM-DIIS:  cpu time      1.2453: real time      1.2552
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6887

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.1035808E-02  (-0.5676341E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1963402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3695
  0.6317  0.1073

  free energy =  -0.179843430691E+04  energy without entropy=  -0.179840915358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.8833: real time      0.8902
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2979: real time      1.3077

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) : 0.7413661E-03  (-0.6707668E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2185071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  0.5912  0.5912  0.1081

  free energy =  -0.179843356554E+04  energy without entropy=  -0.179840267998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.7567: real time      0.7625
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1179: real time      1.1261

 eigenvalue-minimisations  :   998
 total energy-change (2. order) : 0.2925946E-05  (-0.2889833E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2185071 magnetization 

  free energy =  -0.179843356262E+04  energy without entropy=  -0.179840255154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5889: real time      0.5923
    FORCOR:  cpu time      0.1046: real time      0.1051
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43356262 eV

  energy  without entropy=    -1798.40255154  energy(sigma->0) =    -1798.41805708
 
 d Force =-0.5227470E-02[-0.741E-01, 0.637E-01]  d Energy =-0.5072338E-02-0.155E-03
 d Force =-0.3281394E+01[-0.363E+01,-0.293E+01]  d Ewald  =-0.3281606E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.125992    1.145303
  FORCE total and by dimension   19.837227    5.060283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.433563  see above
  kinetic energy EKIN   =        16.171135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.262428 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1851: real time      0.2497
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135975.12 KBytes
  max/ min on nodes  :       7012.05       4342.68

    ORTHCH:  cpu time      0.2243: real time      0.2258
     LOOP+:  cpu time     10.4395: real time     10.6104


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8876: real time      2.9093
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0130: real time      3.0355

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1877596E-01  (-0.3202763E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2161153 magnetization 

  free energy =  -0.179841478958E+04  energy without entropy=  -0.179838346229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0801
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0255: real time      1.0334
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4701

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2378373E-02  (-0.2452038E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1969130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2580
  0.2580

  free energy =  -0.179841716795E+04  energy without entropy=  -0.179839077055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2162: real time      1.2259
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6402

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5191128E-03  (-0.5993441E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2324226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3548
  0.6101  0.0996

  free energy =  -0.179841768707E+04  energy without entropy=  -0.179838266503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.9128: real time      0.9200
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3232: real time      1.3331

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) : 0.4553496E-03  (-0.6774350E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2129836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  0.6044  0.6044  0.0989

  free energy =  -0.179841723172E+04  energy without entropy=  -0.179838672005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.7224: real time      0.7281
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0806: real time      1.0887

 eigenvalue-minimisations  :   994
 total energy-change (2. order) : 0.8614850E-05  (-0.2772746E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2129836 magnetization 

  free energy =  -0.179841722310E+04  energy without entropy=  -0.179838656647E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6014: real time      0.6050
    FORCOR:  cpu time      0.1259: real time      0.1264
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41722310 eV

  energy  without entropy=    -1798.38656647  energy(sigma->0) =    -1798.40189479
 
 d Force =-0.1643503E-01[-0.862E-01, 0.533E-01]  d Energy =-0.1633952E-01-0.955E-04
 d Force =-0.3534700E+01[-0.389E+01,-0.318E+01]  d Ewald  =-0.3534932E+01 0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0967: real time      0.0976


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.803388    1.136659
  FORCE total and by dimension   19.687513    4.735410
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.417223  see above
  kinetic energy EKIN   =        16.154482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.262741 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   418.430
 mean temperature <T/S>/<1/S>  :   418.430

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1953: real time      0.2120
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.47 KBytes
  max/ min on nodes  :       7012.48       4341.27

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      9.9161: real time     10.0264


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8540: real time      2.8756
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9796: real time      3.0021

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3323207E-01  (-0.3269525E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.2072690 magnetization 

  free energy =  -0.179838399964E+04  energy without entropy=  -0.179835350654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2980: real time      0.2998
  RMM-DIIS:  cpu time      1.0436: real time      1.0516
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5234: real time      1.5346

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2119051E-02  (-0.2521980E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2195961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4209
  0.4209

  free energy =  -0.179838611870E+04  energy without entropy=  -0.179835296606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2290: real time      0.2309
  RMM-DIIS:  cpu time      1.2150: real time      1.2251
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6398

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.1137554E-02  (-0.6296421E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1880607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3757
  0.6470  0.1043

  free energy =  -0.179838725625E+04  energy without entropy=  -0.179836245913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.9413: real time      0.9600
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3503: real time      1.3719

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) : 0.7915341E-03  (-0.7268939E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.2095912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4861
  0.6755  0.6755  0.1072

  free energy =  -0.179838646471E+04  energy without entropy=  -0.179835577263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2804: real time      0.2862
  RMM-DIIS:  cpu time      0.7557: real time      0.7793
    ORTHCH:  cpu time      0.0564: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1861: real time      1.2171

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) : 0.6772425E-05  (-0.3686479E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.2095912 magnetization 

  free energy =  -0.179838645794E+04  energy without entropy=  -0.179835549692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5860
    FORCOR:  cpu time      0.1157: real time      0.1161
    FORHAR:  cpu time      0.0719: real time      0.0721
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.38645794 eV

  energy  without entropy=    -1798.35549692  energy(sigma->0) =    -1798.37097743
 
 d Force =-0.3087025E-01[-0.101E+00, 0.395E-01]  d Energy =-0.3076516E-01-0.105E-03
 d Force =-0.3784215E+01[-0.414E+01,-0.343E+01]  d Ewald  =-0.3784479E+01 0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.445963    1.128630
  FORCE total and by dimension   19.548446    4.374543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.386458  see above
  kinetic energy EKIN   =        16.123445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263013 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2023: real time      0.2143
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135963.27 KBytes
  max/ min on nodes  :       7015.34       4342.58

    ORTHCH:  cpu time      0.2225: real time      0.2240
     LOOP+:  cpu time     10.0559: real time     10.1781


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9474: real time      2.9731
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0733: real time      3.0999

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5011092E-01  (-0.3423425E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.2073568 magnetization 

  free energy =  -0.179833635379E+04  energy without entropy=  -0.179830515600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0619
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0676: real time      1.0768
    ORTHCH:  cpu time      0.0625: real time      0.0631
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0654: real time      0.0658
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5010: real time      1.5150

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2370546E-02  (-0.2464817E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1896221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2576
  0.2576

  free energy =  -0.179833872434E+04  energy without entropy=  -0.179831231889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2622: real time      0.2643
  RMM-DIIS:  cpu time      1.3510: real time      1.3617
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0597: real time      0.0601
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8265

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5705416E-03  (-0.6257797E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.2224245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3548
  0.6107  0.0989

  free energy =  -0.179833929488E+04  energy without entropy=  -0.179830441604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2501: real time      0.2519
  RMM-DIIS:  cpu time      0.9633: real time      0.9709
    ORTHCH:  cpu time      0.0605: real time      0.0610
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4107: real time      1.4216

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) : 0.4091042E-03  (-0.6644081E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.2042654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4518
  0.6286  0.6286  0.0981

  free energy =  -0.179833888578E+04  energy without entropy=  -0.179830852033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2502: real time      0.2545
  RMM-DIIS:  cpu time      0.7774: real time      0.7847
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.1606: real time      1.1731

 eigenvalue-minimisations  :   997
 total energy-change (2. order) : 0.5660106E-05  (-0.2893816E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.2042654 magnetization 

  free energy =  -0.179833888012E+04  energy without entropy=  -0.179830834936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.6101: real time      0.6138
    FORCOR:  cpu time      0.1054: real time      0.1058
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.33888012 eV

  energy  without entropy=    -1798.30834936  energy(sigma->0) =    -1798.32361474
 
 d Force =-0.4760921E-01[-0.118E+00, 0.231E-01]  d Energy =-0.4757783E-01-0.314E-04
 d Force =-0.4022830E+01[-0.438E+01,-0.367E+01]  d Ewald  =-0.4023129E+01 0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.070240    1.122286
  FORCE total and by dimension   19.438560    3.994033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.338880  see above
  kinetic energy EKIN   =        16.075752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263128 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1889: real time      0.2354
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135953.41 KBytes
  max/ min on nodes  :       7016.73       4342.85

    ORTHCH:  cpu time      0.2316: real time      0.2330
     LOOP+:  cpu time     10.3482: real time     10.4839


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0670
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      2.8387: real time      2.8598
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9742: real time      2.9962

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6770686E-01  (-0.3397749E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1976316 magnetization 

  free energy =  -0.179827117892E+04  energy without entropy=  -0.179824106170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0276: real time      1.0357
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2262535E-02  (-0.2466055E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.2138371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2840
  0.2840

  free energy =  -0.179827344146E+04  energy without entropy=  -0.179823952707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.2165: real time      1.2275
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6440

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.7460967E-03  (-0.6231642E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1848285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3591
  0.6165  0.1018

  free energy =  -0.179827418755E+04  energy without entropy=  -0.179824829038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.9060: real time      0.9130
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3170: real time      1.3267

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) : 0.4519120E-03  (-0.6849182E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.2008106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5126
  0.7176  0.7176  0.1025

  free energy =  -0.179827373564E+04  energy without entropy=  -0.179824322055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      0.8048: real time      0.8110
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1623: real time      1.1711

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) : 0.1404126E-04  (-0.3576244E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.2008106 magnetization 

  free energy =  -0.179827372160E+04  energy without entropy=  -0.179824295575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.27372160 eV

  energy  without entropy=    -1798.24295575  energy(sigma->0) =    -1798.25833868
 
 d Force =-0.6531924E-01[-0.136E+00, 0.538E-02]  d Energy =-0.6515852E-01-0.161E-03
 d Force =-0.4245619E+01[-0.460E+01,-0.389E+01]  d Ewald  =-0.4245949E+01 0.331E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.690703    1.117816
  FORCE total and by dimension   19.361146    3.608227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.273722  see above
  kinetic energy EKIN   =        16.010426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263296 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1874: real time      0.2379
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.34 KBytes
  max/ min on nodes  :       7015.98       4343.30

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      9.8649: real time     10.0144


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8786: real time      2.9003
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0044: real time      3.0272

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.8478033E-01  (-0.2090641E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1991755 magnetization 

  free energy =  -0.179818895531E+04  energy without entropy=  -0.179815780620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.0255: real time      1.0335
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2695536E-02  (-0.2116449E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1718714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1678
  0.1678

  free energy =  -0.179819165085E+04  energy without entropy=  -0.179816872938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2171: real time      1.2269
    ORTHCH:  cpu time      0.0574: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6406

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) : 0.3881069E-03  (-0.5594386E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.2042409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3333
  0.5584  0.1083

  free energy =  -0.179819126274E+04  energy without entropy=  -0.179815864086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2261: real time      0.2279
  RMM-DIIS:  cpu time      1.0084: real time      1.0223
    ORTHCH:  cpu time      0.0524: real time      0.0699
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3600: real time      1.3937

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) : 0.8914091E-04  (-0.5634857E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.2042409 magnetization 

  free energy =  -0.179819117360E+04  energy without entropy=  -0.179816118287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0634: real time      0.0639
    FORLOC:  cpu time      0.0454: real time      0.0456
    FORNL :  cpu time      0.6684: real time      0.6779
    FORCOR:  cpu time      0.1134: real time      0.1139
    FORHAR:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.19117360 eV

  energy  without entropy=    -1798.16118287  energy(sigma->0) =    -1798.17617824
 
 d Force =-0.8285327E-01[-0.153E+00,-0.124E-01]  d Energy =-0.8254800E-01-0.305E-03
 d Force =-0.4444681E+01[-0.480E+01,-0.409E+01]  d Ewald  =-0.4445036E+01 0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.318147    1.115932
  FORCE total and by dimension   19.328506    3.227374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.191174  see above
  kinetic energy EKIN   =        15.927659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263515 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1952: real time      0.2277
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135941.02 KBytes
  max/ min on nodes  :       7015.84       4343.91

    ORTHCH:  cpu time      0.2783: real time      0.2799
     LOOP+:  cpu time      8.9618: real time      9.1244


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.0060: real time      3.0297
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1371: real time      3.1618

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1003812E+00  (-0.2274270E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1873495 magnetization 

  free energy =  -0.179809088154E+04  energy without entropy=  -0.179806184632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0855
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2379: real time      0.2394
  RMM-DIIS:  cpu time      1.0371: real time      1.0451
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4799: real time      1.4958

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2583494E-02  (-0.2172131E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.2197142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1484
  0.1484

  free energy =  -0.179809346503E+04  energy without entropy=  -0.179805602015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.1947: real time      1.2039
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6220

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) : 0.4430660E-03  (-0.5526689E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1807093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3413
  0.5879  0.0947

  free energy =  -0.179809302196E+04  energy without entropy=  -0.179806636226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.9322: real time      0.9396
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3477: real time      1.3576

 eigenvalue-minimisations  :  1330
 total energy-change (2. order) : 0.1645188E-03  (-0.6337994E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1903709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.0953  0.8774  0.8774

  free energy =  -0.179809285744E+04  energy without entropy=  -0.179806314386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.8639: real time      0.8704
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2218: real time      1.2307

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) : 0.3121251E-04  (-0.4564313E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1903709 magnetization 

  free energy =  -0.179809282623E+04  energy without entropy=  -0.179806260855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5842: real time      0.5878
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.09282623 eV

  energy  without entropy=    -1798.06260855  energy(sigma->0) =    -1798.07771739
 
 d Force =-0.9842929E-01[-0.168E+00,-0.290E-01]  d Energy =-0.9834737E-01-0.819E-04
 d Force =-0.4615383E+01[-0.497E+01,-0.426E+01]  d Ewald  =-0.4615756E+01 0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244716    1.116096
  FORCE total and by dimension   19.331358    3.075272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.092826  see above
  kinetic energy EKIN   =        15.829379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263447 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1847: real time      0.2292
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135937.99 KBytes
  max/ min on nodes  :       7015.30       4343.70

    ORTHCH:  cpu time      0.2241: real time      0.2256
     LOOP+:  cpu time     10.1365: real time     10.2633


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9110: real time      2.9322
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0350: real time      3.0571

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1129837E+00  (-0.2374458E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1906676 magnetization 

  free energy =  -0.179797987373E+04  energy without entropy=  -0.179794921123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0851
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.0308: real time      1.0387
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4575: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3064341E-02  (-0.2088711E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1595858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1687
  0.1687

  free energy =  -0.179798293807E+04  energy without entropy=  -0.179796260768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.1947: real time      1.2040
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6080: real time      1.6201

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) : 0.9258390E-03  (-0.5175377E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1944347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3768
  0.6395  0.1142

  free energy =  -0.179798201223E+04  energy without entropy=  -0.179794996857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.9025: real time      0.9095
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2587: real time      1.2681

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) : 0.5712613E-04  (-0.5956793E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1944347 magnetization 

  free energy =  -0.179798195510E+04  energy without entropy=  -0.179795274831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5876
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.98195510 eV

  energy  without entropy=    -1797.95274831  energy(sigma->0) =    -1797.96735171
 
 d Force =-0.1109130E+00[-0.180E+00,-0.423E-01]  d Energy =-0.1108711E+00-0.419E-04
 d Force =-0.4751071E+01[-0.510E+01,-0.440E+01]  d Ewald  =-0.4751460E+01 0.388E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.468665    1.118644
  FORCE total and by dimension   19.375475    3.309924
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.981955  see above
  kinetic energy EKIN   =        15.718685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263271 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1854: real time      0.2482
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135942.45 KBytes
  max/ min on nodes  :       7016.95       4344.88

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6998: real time      8.8567


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8113: real time      2.8318
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9359: real time      2.9575

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1218035E+00  (-0.2620434E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1798559 magnetization 

  free energy =  -0.179786020874E+04  energy without entropy=  -0.179783168685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0688: real time      1.0767
    ORTHCH:  cpu time      0.0629: real time      0.0634
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4834: real time      1.4941

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2351641E-02  (-0.2129043E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1972687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1697
  0.1697

  free energy =  -0.179786256038E+04  energy without entropy=  -0.179782878514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      1.2201: real time      1.2307
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0519: real time      0.0570
    MIXING:  cpu time      0.0010: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6556

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.1969704E-03  (-0.5342983E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1754309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3021
  0.5052  0.0990

  free energy =  -0.179786275735E+04  energy without entropy=  -0.179783580807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2268: real time      0.2285
  RMM-DIIS:  cpu time      0.8923: real time      0.8996
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2468: real time      1.2577

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.7310200E-04  (-0.5794353E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1754309 magnetization 

  free energy =  -0.179786268425E+04  energy without entropy=  -0.179783366152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6271: real time      0.6312
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.86268425 eV

  energy  without entropy=    -1797.83366152  energy(sigma->0) =    -1797.84817288
 
 d Force =-0.1195567E+00[-0.187E+00,-0.522E-01]  d Energy =-0.1192709E+00-0.286E-03
 d Force =-0.4849556E+01[-0.519E+01,-0.451E+01]  d Ewald  =-0.4849942E+01 0.387E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.648062    1.122506
  FORCE total and by dimension   19.442368    3.495931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.862684  see above
  kinetic energy EKIN   =        15.599376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263308 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1882: real time      0.1987
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.44 KBytes
  max/ min on nodes  :       7017.88       4345.85

    ORTHCH:  cpu time      0.2231: real time      0.2247
     LOOP+:  cpu time      8.6799: real time      8.7891


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0731
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time      2.8578: real time      2.8794
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0001: real time      3.0227

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1259694E+00  (-0.3051920E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1794942 magnetization 

  free energy =  -0.179773678793E+04  energy without entropy=  -0.179770764928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0882
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2568: real time      0.2905
  RMM-DIIS:  cpu time      1.1244: real time      1.1344
    ORTHCH:  cpu time      0.0849: real time      0.0854
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2608467E-02  (-0.2545489E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1632709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2264
  0.2264

  free energy =  -0.179773939640E+04  energy without entropy=  -0.179771591311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2574: real time      0.2599
  RMM-DIIS:  cpu time      1.2968: real time      1.3084
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7526: real time      1.7681

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3565362E-03  (-0.6149256E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1880157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  0.4999  0.1051

  free energy =  -0.179773975294E+04  energy without entropy=  -0.179770771360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0826
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2458: real time      0.2474
  RMM-DIIS:  cpu time      0.9718: real time      0.9796
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4143: real time      1.4400

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) : 0.2488909E-03  (-0.7036778E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1766953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5250
  0.7350  0.7350  0.1051

  free energy =  -0.179773950405E+04  energy without entropy=  -0.179771123043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2405: real time      0.2422
  RMM-DIIS:  cpu time      0.8172: real time      0.8233
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1888: real time      1.1974

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) : 0.4690696E-04  (-0.4232503E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1766953 magnetization 

  free energy =  -0.179773945714E+04  energy without entropy=  -0.179771092230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5953: real time      0.5988
    FORCOR:  cpu time      0.1041: real time      0.1044
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.73945714 eV

  energy  without entropy=    -1797.71092230  energy(sigma->0) =    -1797.72518972
 
 d Force =-0.1234691E+00[-0.189E+00,-0.576E-01]  d Energy =-0.1232271E+00-0.242E-03
 d Force =-0.4906992E+01[-0.525E+01,-0.457E+01]  d Ewald  =-0.4907359E+01 0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.774931    1.127071
  FORCE total and by dimension   19.521449    3.625866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.739457  see above
  kinetic energy EKIN   =        15.476153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263304 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1918: real time      0.2024
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135957.69 KBytes
  max/ min on nodes  :       7019.34       4346.01

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time     10.3513: real time     10.4901


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.9650: real time      2.9863
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0911: real time      3.1133

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1250247E+00  (-0.2715017E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1725688 magnetization 

  free energy =  -0.179761447931E+04  energy without entropy=  -0.179758695853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0283: real time      1.0358
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2024163E-02  (-0.2318240E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1807468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3943
  0.3943

  free energy =  -0.179761650348E+04  energy without entropy=  -0.179758611224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2308
  RMM-DIIS:  cpu time      1.2249: real time      1.2340
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6482

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.8725374E-03  (-0.5813707E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1587570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3505
  0.5888  0.1121

  free energy =  -0.179761737601E+04  energy without entropy=  -0.179759489825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9132: real time      0.9200
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3244: real time      1.3338

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.5080936E-03  (-0.6436559E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1728418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5428
  0.7577  0.7577  0.1129

  free energy =  -0.179761686792E+04  energy without entropy=  -0.179758900036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2283: real time      0.2396
  RMM-DIIS:  cpu time      0.7888: real time      0.7945
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1454: real time      1.1633

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) : 0.3264854E-04  (-0.3903632E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1728418 magnetization 

  free energy =  -0.179761683527E+04  energy without entropy=  -0.179758866636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61683527 eV

  energy  without entropy=    -1797.58866636  energy(sigma->0) =    -1797.60275082
 
 d Force =-0.1227955E+00[-0.188E+00,-0.581E-01]  d Energy =-0.1226219E+00-0.174E-03
 d Force =-0.4924440E+01[-0.526E+01,-0.459E+01]  d Ewald  =-0.4924768E+01 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.846009    1.131643
  FORCE total and by dimension   19.600628    3.697833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.616835  see above
  kinetic energy EKIN   =        15.353574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263261 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1890: real time      0.2026
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135948.72 KBytes
  max/ min on nodes  :       7019.18       4345.09

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      9.9780: real time     10.0740


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8967: real time      2.9175
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0207: real time      3.0424

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1200000E+00  (-0.2275801E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1720014 magnetization 

  free energy =  -0.179749686797E+04  energy without entropy=  -0.179746894024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0230: real time      1.0305
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170689E-02  (-0.1992345E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1553268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2164
  0.2164

  free energy =  -0.179749903865E+04  energy without entropy=  -0.179747749764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.3027: real time      1.3146
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7110: real time      1.7257

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.1280892E-03  (-0.5220431E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1777299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3474
  0.5821  0.1126

  free energy =  -0.179749916674E+04  energy without entropy=  -0.179746895503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8584: real time      0.8654
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2686: real time      1.2782

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) : 0.1625549E-03  (-0.5451205E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1685110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5285
  0.7371  0.7371  0.1115

  free energy =  -0.179749900419E+04  energy without entropy=  -0.179747217541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.7187: real time      0.7330
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0753: real time      1.0926

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) : 0.2499139E-04  (-0.2842940E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1685110 magnetization 

  free energy =  -0.179749897920E+04  energy without entropy=  -0.179747186962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.49897920 eV

  energy  without entropy=    -1797.47186962  energy(sigma->0) =    -1797.48542441
 
 d Force =-0.1180285E+00[-0.182E+00,-0.545E-01]  d Energy =-0.1178561E+00-0.172E-03
 d Force =-0.4903194E+01[-0.524E+01,-0.457E+01]  d Ewald  =-0.4903469E+01 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0953


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.865318    1.135658
  FORCE total and by dimension   19.670172    3.715542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.498979  see above
  kinetic energy EKIN   =        15.235713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263267 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   407.126
 mean temperature <T/S>/<1/S>  :   407.126

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2207: real time      0.2377
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.29 KBytes
  max/ min on nodes  :       7019.58       4344.21

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      9.9027: real time     10.0043


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9885: real time      3.0185
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1127: real time      3.1437

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1120044E+00  (-0.2235485E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1638674 magnetization 

  free energy =  -0.179738699983E+04  energy without entropy=  -0.179736144701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      1.0365: real time      1.0457
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4502: real time      1.4624

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2348368E-02  (-0.1881154E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1849842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1529
  0.1529

  free energy =  -0.179738934820E+04  energy without entropy=  -0.179735603095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2390: real time      1.2489
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6528: real time      1.6653

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) : 0.2134548E-03  (-0.4919551E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1603143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3374
  0.5725  0.1023

  free energy =  -0.179738913475E+04  energy without entropy=  -0.179736482100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0798
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2355: real time      0.2373
  RMM-DIIS:  cpu time      0.8597: real time      0.8666
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2380: real time      1.2532

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) : 0.4576478E-04  (-0.4984952E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1603143 magnetization 

  free energy =  -0.179738908898E+04  energy without entropy=  -0.179736278161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5814: real time      0.5850
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38908898 eV

  energy  without entropy=    -1797.36278161  energy(sigma->0) =    -1797.37593530
 
 d Force =-0.1102406E+00[-0.173E+00,-0.472E-01]  d Energy =-0.1098902E+00-0.350E-03
 d Force =-0.4848191E+01[-0.518E+01,-0.452E+01]  d Ewald  =-0.4848400E+01 0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.835092    1.138526
  FORCE total and by dimension   19.719856    3.775532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.389089  see above
  kinetic energy EKIN   =        15.125570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263519 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1909: real time      0.2043
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.05 KBytes
  max/ min on nodes  :       7022.70       4341.95

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.7986: real time      8.8954


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.1064: real time      3.1313
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2405: real time      3.2663

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1027594E+00  (-0.2885353E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1642918 magnetization 

  free energy =  -0.179728637538E+04  energy without entropy=  -0.179725975894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0635
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2636: real time      0.2654
  RMM-DIIS:  cpu time      1.0740: real time      1.0823
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1034: real time      0.1039
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5800: real time      1.5915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2607838E-02  (-0.2099022E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1465336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1836
  0.1836

  free energy =  -0.179728898322E+04  energy without entropy=  -0.179727022723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2403: real time      0.2422
  RMM-DIIS:  cpu time      1.2336: real time      1.2432
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6603: real time      1.6731

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) : 0.1881732E-03  (-0.5172874E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1669627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3127
  0.5022  0.1232

  free energy =  -0.179728879505E+04  energy without entropy=  -0.179726132910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0993
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      0.9014: real time      0.9085
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2626: real time      1.3104

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) : 0.3479176E-04  (-0.5917717E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1669627 magnetization 

  free energy =  -0.179728876026E+04  energy without entropy=  -0.179726329708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5864: real time      0.5902
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28876026 eV

  energy  without entropy=    -1797.26329708  energy(sigma->0) =    -1797.27602867
 
 d Force =-0.1006710E+00[-0.163E+00,-0.382E-01]  d Energy =-0.1003287E+00-0.342E-03
 d Force =-0.4763435E+01[-0.509E+01,-0.443E+01]  d Ewald  =-0.4763576E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.895690    1.139986
  FORCE total and by dimension   19.745129    3.888247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.288760  see above
  kinetic energy EKIN   =        15.024914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.263846 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1908: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135937.40 KBytes
  max/ min on nodes  :       7022.79       4341.37

    ORTHCH:  cpu time      0.2276: real time      0.2291
     LOOP+:  cpu time      9.0966: real time      9.2165


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7868: real time      2.8073
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9117: real time      2.9331

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9315418E-01  (-0.3282601E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1585740 magnetization 

  free energy =  -0.179719564087E+04  energy without entropy=  -0.179717128699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0289: real time      1.0370
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4533

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2264636E-02  (-0.2491270E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1648671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  0.4080

  free energy =  -0.179719790550E+04  energy without entropy=  -0.179717083342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2108: real time      1.2199
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6231: real time      1.6349

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.7535648E-03  (-0.5638800E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1483394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3310
  0.5394  0.1226

  free energy =  -0.179719865907E+04  energy without entropy=  -0.179717860854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.9395: real time      0.9468
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3529: real time      1.3627

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) : 0.3599608E-03  (-0.6994815E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1586823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5061
  0.6977  0.6977  0.1228

  free energy =  -0.179719829911E+04  energy without entropy=  -0.179717360102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2340: real time      0.2361
  RMM-DIIS:  cpu time      0.9958: real time      1.0065
    ORTHCH:  cpu time      0.0750: real time      0.0759
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3766: real time      1.3911

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) : 0.4213255E-04  (-0.3587864E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1586823 magnetization 

  free energy =  -0.179719825698E+04  energy without entropy=  -0.179717328841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0786: real time      0.0798
    FORLOC:  cpu time      0.0556: real time      0.0558
    FORNL :  cpu time      0.8385: real time      0.8466
    FORCOR:  cpu time      0.1378: real time      0.1388
    FORHAR:  cpu time      0.0697: real time      0.0701
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19825698 eV

  energy  without entropy=    -1797.17328841  energy(sigma->0) =    -1797.18577269
 
 d Force =-0.9078940E-01[-0.154E+00,-0.279E-01]  d Energy =-0.9050328E-01-0.286E-03
 d Force =-0.4655601E+01[-0.499E+01,-0.432E+01]  d Ewald  =-0.4655675E+01 0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0964


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.961441    1.140265
  FORCE total and by dimension   19.749961    3.950632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.198257  see above
  kinetic energy EKIN   =        14.934074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.264183 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2612: real time      0.3056
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135942.62 KBytes
  max/ min on nodes  :       7023.08       4341.16

    ORTHCH:  cpu time      0.3177: real time      0.3204
     LOOP+:  cpu time     10.6020: real time     10.7345


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0702
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time      3.4888: real time      3.5169
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.6397: real time      3.6692

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8417381E-01  (-0.2369783E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1565359 magnetization 

  free energy =  -0.179711412529E+04  energy without entropy=  -0.179708979024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0838
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.3163: real time      0.3195
  RMM-DIIS:  cpu time      1.1055: real time      1.1176
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6386: real time      1.6555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1932318E-02  (-0.2354516E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1500453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4557
  0.4557

  free energy =  -0.179711605761E+04  energy without entropy=  -0.179709495538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2472: real time      0.2489
  RMM-DIIS:  cpu time      1.2662: real time      1.2759
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7026: real time      1.7153

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9948521E-03  (-0.6269937E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1719553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3782
  0.6463  0.1101

  free energy =  -0.179711705246E+04  energy without entropy=  -0.179708693261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      0.9117: real time      0.9189
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3339: real time      1.3438

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) : 0.6107084E-03  (-0.7104382E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1561332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.8696  0.8696  0.1087

  free energy =  -0.179711644175E+04  energy without entropy=  -0.179709293048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      0.8633: real time      0.8699
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2367

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2420801E-04  (-0.5718135E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1561332 magnetization 

  free energy =  -0.179711641755E+04  energy without entropy=  -0.179709268978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5873: real time      0.5907
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.11641755 eV

  energy  without entropy=    -1797.09268978  energy(sigma->0) =    -1797.10455366
 
 d Force =-0.8204405E-01[-0.145E+00,-0.188E-01]  d Energy =-0.8183943E-01-0.205E-03
 d Force =-0.4529274E+01[-0.486E+01,-0.420E+01]  d Ewald  =-0.4529289E+01 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.976241    1.139660
  FORCE total and by dimension   19.739482    3.959558
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.116418  see above
  kinetic energy EKIN   =        14.851925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.264493 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1899: real time      0.1988
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.61 KBytes
  max/ min on nodes  :       7026.02       4338.80

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time     10.8913: real time     10.9903


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9199: real time      2.9409
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0659: real time      0.0661
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0605: real time      3.0824

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7752937E-01  (-0.2785579E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1523203 magnetization 

  free energy =  -0.179703891239E+04  energy without entropy=  -0.179701658052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.0281: real time      1.0355
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4447: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2220002E-02  (-0.2126289E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1650359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2351
  0.2351

  free energy =  -0.179704113239E+04  energy without entropy=  -0.179701324567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2368: real time      0.2385
  RMM-DIIS:  cpu time      1.2216: real time      1.2323
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6528

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3005994E-03  (-0.5477432E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1473626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3642
  0.6102  0.1182

  free energy =  -0.179704143299E+04  energy without entropy=  -0.179702138907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8982: real time      0.9053
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3118: real time      1.3214

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) : 0.1380365E-03  (-0.5996643E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1535617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.9936  0.9936  0.1189

  free energy =  -0.179704129495E+04  energy without entropy=  -0.179701832341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2331
  RMM-DIIS:  cpu time      0.8575: real time      0.8636
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2268

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) : 0.1264452E-04  (-0.5126284E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1535617 magnetization 

  free energy =  -0.179704128231E+04  energy without entropy=  -0.179701788889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5806: real time      0.5841
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.04128231 eV

  energy  without entropy=    -1797.01788889  energy(sigma->0) =    -1797.02958560
 
 d Force =-0.7519255E-01[-0.139E+00,-0.113E-01]  d Energy =-0.7513524E-01-0.573E-04
 d Force =-0.4390785E+01[-0.473E+01,-0.406E+01]  d Ewald  =-0.4390756E+01-0.297E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.949700    1.138905
  FORCE total and by dimension   19.726408    3.924093
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.041282  see above
  kinetic energy EKIN   =        14.776601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.264681 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1848: real time      0.2202
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135934.10 KBytes
  max/ min on nodes  :       7025.51       4338.23

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time     10.0121: real time     10.1294


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.9321: real time      2.9541
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0587: real time      3.0817

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.7311426E-01  (-0.1955324E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1528250 magnetization 

  free energy =  -0.179696818070E+04  energy without entropy=  -0.179694526449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0293: real time      1.0372
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2181005E-02  (-0.1780111E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1394313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2077
  0.2077

  free energy =  -0.179697036170E+04  energy without entropy=  -0.179695442198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.2422: real time      1.2537
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6549: real time      1.6693

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) : 0.9909853E-04  (-0.4675732E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1548664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3854
  0.6303  0.1404

  free energy =  -0.179697026260E+04  energy without entropy=  -0.179694688647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.8373: real time      0.8440
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1991: real time      1.2083

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1745502E-07  (-0.5044188E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1548664 magnetization 

  free energy =  -0.179697026262E+04  energy without entropy=  -0.179694847849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5852
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.97026262 eV

  energy  without entropy=    -1796.94847849  energy(sigma->0) =    -1796.95937056
 
 d Force =-0.7127427E-01[-0.136E+00,-0.616E-02]  d Energy =-0.7101969E-01-0.255E-03
 d Force =-0.4242703E+01[-0.458E+01,-0.390E+01]  d Ewald  =-0.4242644E+01-0.596E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.886929    1.138804
  FORCE total and by dimension   19.724666    3.848498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.970263  see above
  kinetic energy EKIN   =        14.705214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.265048 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1840: real time      0.2155
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135922.52 KBytes
  max/ min on nodes  :       7028.44       4336.09

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6899: real time      8.7953


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.2486: real time      3.2730
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.3871: real time      3.4124

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.7139965E-01  (-0.2366669E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1491758 magnetization 

  free energy =  -0.179689886295E+04  energy without entropy=  -0.179687787225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2522: real time      0.2538
  RMM-DIIS:  cpu time      1.1202: real time      1.1300
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5659: real time      1.5786

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1524417E-02  (-0.1573315E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1516984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5224
  0.5224

  free energy =  -0.179690038737E+04  energy without entropy=  -0.179687820235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2658: real time      0.2686
  RMM-DIIS:  cpu time      1.2691: real time      1.2784
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7237: real time      1.7369

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4489526E-03  (-0.3906799E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1443746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3732
  0.6164  0.1299

  free energy =  -0.179690083632E+04  energy without entropy=  -0.179688212303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      0.8196: real time      0.8337
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1848: real time      1.2015

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) : 0.6212611E-04  (-0.4427630E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1443746 magnetization 

  free energy =  -0.179690077419E+04  energy without entropy=  -0.179687962974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5873: real time      0.5907
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.90077419 eV

  energy  without entropy=    -1796.87962974  energy(sigma->0) =    -1796.89020196
 
 d Force =-0.6991451E-01[-0.135E+00,-0.436E-02]  d Energy =-0.6948843E-01-0.426E-03
 d Force =-0.4088026E+01[-0.443E+01,-0.375E+01]  d Ewald  =-0.4087948E+01-0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.789917    1.139671
  FORCE total and by dimension   19.739689    3.734169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.900774  see above
  kinetic energy EKIN   =        14.635211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.265563 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1941: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135925.23 KBytes
  max/ min on nodes  :       7028.54       4335.95

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.2473: real time      9.3408


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7863: real time      2.8066
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9129: real time      2.9341

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7195264E-01  (-0.1997113E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1465549 magnetization 

  free energy =  -0.179682888368E+04  energy without entropy=  -0.179680877847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0258: real time      1.0334
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0596: real time      0.0598
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4548

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730180E-02  (-0.1769288E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1513763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3133
  0.3133

  free energy =  -0.179683061386E+04  energy without entropy=  -0.179680863637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0821
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.2213: real time      1.2306
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6620: real time      1.6741

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3648274E-03  (-0.3779762E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1449329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2470
  0.3397  0.1543

  free energy =  -0.179683097869E+04  energy without entropy=  -0.179681246453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8265: real time      0.8328
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1845: real time      1.1931

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.3210103E-04  (-0.4554696E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1449329 magnetization 

  free energy =  -0.179683094658E+04  energy without entropy=  -0.179681053454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5885
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83094658 eV

  energy  without entropy=    -1796.81053454  energy(sigma->0) =    -1796.82074056
 
 d Force =-0.7036337E-01[-0.137E+00,-0.415E-02]  d Energy =-0.6982761E-01-0.536E-03
 d Force =-0.3926336E+01[-0.427E+01,-0.358E+01]  d Ewald  =-0.3926272E+01-0.643E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.6828: real time      0.6851


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.669295    1.142309
  FORCE total and by dimension   19.785374    3.590889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.830947  see above
  kinetic energy EKIN   =        14.564820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266126 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1895: real time      0.3418
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135932.43 KBytes
  max/ min on nodes  :       7027.95       4336.89

    ORTHCH:  cpu time      0.2285: real time      0.2301
     LOOP+:  cpu time      9.1620: real time      9.3792


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7253: real time      2.7463
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8516: real time      2.8734

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7335211E-01  (-0.2046733E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1485493 magnetization 

  free energy =  -0.179675762658E+04  energy without entropy=  -0.179673801600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0790
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1254: real time      1.1333
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5523: real time      1.5629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1615942E-02  (-0.1957791E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1421816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  0.4251

  free energy =  -0.179675924252E+04  energy without entropy=  -0.179674232833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2116: real time      1.2207
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6346

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5456178E-03  (-0.4380796E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1546882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3601
  0.5821  0.1380

  free energy =  -0.179675978814E+04  energy without entropy=  -0.179673633788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8823: real time      0.8890
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2935: real time      1.3028

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) : 0.2320012E-03  (-0.5946891E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1452147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  1.0983  1.0983  0.1312

  free energy =  -0.179675955614E+04  energy without entropy=  -0.179674067868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2627: real time      0.2643
  RMM-DIIS:  cpu time      0.9649: real time      0.9722
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3560: real time      1.3657

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) : 0.1004198E-04  (-0.6449737E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1452147 magnetization 

  free energy =  -0.179675954610E+04  energy without entropy=  -0.179674003381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5845: real time      0.5879
    FORCOR:  cpu time      0.1026: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75954610 eV

  energy  without entropy=    -1796.74003381  energy(sigma->0) =    -1796.74978995
 
 d Force =-0.7173654E-01[-0.138E+00,-0.547E-02]  d Energy =-0.7140049E-01-0.336E-03
 d Force =-0.3756694E+01[-0.410E+01,-0.341E+01]  d Ewald  =-0.3756650E+01-0.440E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.585954    1.146467
  FORCE total and by dimension   19.857392    3.430361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.759546  see above
  kinetic energy EKIN   =        14.493117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266429 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1847: real time      0.2136
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135931.90 KBytes
  max/ min on nodes  :       7032.05       4335.93

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time     10.0149: real time     10.1328


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9364: real time      2.9575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0629: real time      3.0849

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7491439E-01  (-0.2489671E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1453371 magnetization 

  free energy =  -0.179668464175E+04  energy without entropy=  -0.179666564533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0677: real time      1.0756
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4875

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1819487E-02  (-0.2193984E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1423054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  0.8362

  free energy =  -0.179668646124E+04  energy without entropy=  -0.179666941280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2272
  RMM-DIIS:  cpu time      1.3709: real time      1.3858
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7776: real time      1.7952

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.1127218E-02  (-0.5875222E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1608161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  1.0187  0.1266

  free energy =  -0.179668758846E+04  energy without entropy=  -0.179666203079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1134
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2255: real time      0.2270
  RMM-DIIS:  cpu time      0.9556: real time      0.9627
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4164: real time      1.4262

 eigenvalue-minimisations  :  1362
 total energy-change (2. order) : 0.6902910E-03  (-0.8099780E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1454013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  1.0999  1.0999  0.1234

  free energy =  -0.179668689817E+04  energy without entropy=  -0.179666858161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.7665: real time      0.7722
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1248: real time      1.1330

 eigenvalue-minimisations  :  1049
 total energy-change (2. order) :-0.5693318E-04  (-0.3930716E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1454013 magnetization 

  free energy =  -0.179668695510E+04  energy without entropy=  -0.179666849470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5855: real time      0.5890
    FORCOR:  cpu time      0.1052: real time      0.1056
    FORHAR:  cpu time      0.0510: real time      0.0612
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.68695510 eV

  energy  without entropy=    -1796.66849470  energy(sigma->0) =    -1796.67772490
 
 d Force =-0.7268333E-01[-0.139E+00,-0.664E-02]  d Energy =-0.7259100E-01-0.923E-04
 d Force =-0.3578322E+01[-0.392E+01,-0.323E+01]  d Ewald  =-0.3578302E+01-0.199E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.655953    1.152325
  FORCE total and by dimension   19.958851    3.248968
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.686955  see above
  kinetic energy EKIN   =        14.420537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266419 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   381.723
 mean temperature <T/S>/<1/S>  :   381.723

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1955: real time      0.2339
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.53 KBytes
  max/ min on nodes  :       7033.15       4337.23

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time     10.2142: real time     10.3408


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9229: real time      2.9451
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0488: real time      3.0719

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.7421705E-01  (-0.3204627E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1429570 magnetization 

  free energy =  -0.179661268112E+04  energy without entropy=  -0.179659544111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0259: real time      1.0336
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0610: real time      0.0616
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4485: real time      1.4590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758435E-02  (-0.2081831E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1518009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3695
  0.3695

  free energy =  -0.179661443955E+04  energy without entropy=  -0.179659278735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0783
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2544: real time      0.2559
  RMM-DIIS:  cpu time      1.2214: real time      1.2302
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6780: real time      1.6896

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5100007E-03  (-0.5069850E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1360031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4956
  0.8424  0.1488

  free energy =  -0.179661494956E+04  energy without entropy=  -0.179660112439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9273: real time      0.9343
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3372: real time      1.3467

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) : 0.2362456E-03  (-0.6927750E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1434851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  1.1220  1.1220  0.1499

  free energy =  -0.179661471331E+04  energy without entropy=  -0.179659703728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      0.6935: real time      0.6987
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0514: real time      1.0592

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1797231E-04  (-0.2436042E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1434851 magnetization 

  free energy =  -0.179661473128E+04  energy without entropy=  -0.179659646288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61473128 eV

  energy  without entropy=    -1796.59646288  energy(sigma->0) =    -1796.60559708
 
 d Force =-0.7236944E-01[-0.138E+00,-0.654E-02]  d Energy =-0.7222382E-01-0.146E-03
 d Force =-0.3389031E+01[-0.373E+01,-0.305E+01]  d Ewald  =-0.3389048E+01 0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.667909    1.159526
  FORCE total and by dimension   20.083587    3.055393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.614731  see above
  kinetic energy EKIN   =        14.348333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266398 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1931: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135938.60 KBytes
  max/ min on nodes  :       7035.16       4339.30

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      9.9096: real time      9.9918


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8709: real time      3.9137
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0838: real time      0.0848
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0272: real time      4.0718

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7111087E-01  (-0.2138321E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1452743 magnetization 

  free energy =  -0.179654360244E+04  energy without entropy=  -0.179652566748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0706: real time      0.0713
    SETDIJ:  cpu time      0.0164: real time      0.0166
    EDDIAG:  cpu time      0.3258: real time      0.3288
  RMM-DIIS:  cpu time      1.2573: real time      1.2683
    ORTHCH:  cpu time      0.0673: real time      0.0678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0682: real time      0.0687
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8081: real time      1.8241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901758E-02  (-0.1647069E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1344832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2227
  0.2227

  free energy =  -0.179654550420E+04  energy without entropy=  -0.179653334609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0656
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2834: real time      0.2858
  RMM-DIIS:  cpu time      1.5437: real time      1.5593
    ORTHCH:  cpu time      0.0754: real time      0.0761
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0790: real time      0.0802
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0638: real time      2.0843

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) : 0.5630730E-04  (-0.3772737E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1450706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3308
  0.4843  0.1774

  free energy =  -0.179654544789E+04  energy without entropy=  -0.179652774865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0711
    SETDIJ:  cpu time      0.0177: real time      0.0177
    EDDIAG:  cpu time      0.3353: real time      0.3390
  RMM-DIIS:  cpu time      1.1371: real time      1.1509
    ORTHCH:  cpu time      0.0754: real time      0.0760
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6556

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.3969395E-04  (-0.4416063E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1450706 magnetization 

  free energy =  -0.179654548758E+04  energy without entropy=  -0.179652872889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0796: real time      0.0804
    FORLOC:  cpu time      0.0557: real time      0.0563
    FORNL :  cpu time      0.8244: real time      0.8307
    FORCOR:  cpu time      0.1321: real time      0.1328
    FORHAR:  cpu time      0.0669: real time      0.0675
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54548758 eV

  energy  without entropy=    -1796.52872889  energy(sigma->0) =    -1796.53710824
 
 d Force =-0.6959346E-01[-0.135E+00,-0.468E-02]  d Energy =-0.6924370E-01-0.350E-03
 d Force =-0.3185908E+01[-0.353E+01,-0.285E+01]  d Ewald  =-0.3185956E+01 0.477E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0969


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.624957    1.167361
  FORCE total and by dimension   20.219282    2.858082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.545488  see above
  kinetic energy EKIN   =        14.278942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266546 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2306: real time      0.2626
    FEWALD:  cpu time      0.0099: real time      0.0099

 real space projection operators:
  total allocation   :     135947.27 KBytes
  max/ min on nodes  :       7037.48       4339.62

    ORTHCH:  cpu time      0.3342: real time      0.3373
     LOOP+:  cpu time     11.3940: real time     11.5654


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1185: real time      0.1201
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time      4.0183: real time      4.0633
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0684: real time      0.0689
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2243: real time      4.2715

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6498165E-01  (-0.1610381E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1430352 magnetization 

  free energy =  -0.179648046625E+04  energy without entropy=  -0.179646419930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.3084: real time      0.3109
  RMM-DIIS:  cpu time      1.1584: real time      1.1673
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0627: real time      0.0631
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6750: real time      1.6878

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1536425E-02  (-0.1558525E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1456223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4117
  0.4117

  free energy =  -0.179648200267E+04  energy without entropy=  -0.179646409210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2606: real time      0.2625
  RMM-DIIS:  cpu time      1.3258: real time      1.3365
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0592: real time      0.0596
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7843: real time      1.7984

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4089998E-03  (-0.4010669E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1388531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3306
  0.5099  0.1513

  free energy =  -0.179648241167E+04  energy without entropy=  -0.179646758563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0828
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2493: real time      0.2513
  RMM-DIIS:  cpu time      0.8431: real time      0.8498
    ORTHCH:  cpu time      0.0595: real time      0.0600
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2452: real time      1.2592

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) : 0.1477102E-04  (-0.4056441E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1388531 magnetization 

  free energy =  -0.179648239690E+04  energy without entropy=  -0.179646587213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0403: real time      0.0405
    FORNL :  cpu time      0.6121: real time      0.6160
    FORCOR:  cpu time      0.1059: real time      0.1063
    FORHAR:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.48239690 eV

  energy  without entropy=    -1796.46587213  energy(sigma->0) =    -1796.47413451
 
 d Force =-0.6341374E-01[-0.127E+00, 0.633E-03]  d Energy =-0.6309069E-01-0.323E-03
 d Force =-0.2969596E+01[-0.331E+01,-0.263E+01]  d Ewald  =-0.2969678E+01 0.817E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.526080    1.174945
  FORCE total and by dimension   20.350647    2.943218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.482397  see above
  kinetic energy EKIN   =        14.215734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266663 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1956: real time      0.2031
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135951.22 KBytes
  max/ min on nodes  :       7037.23       4342.25

    ORTHCH:  cpu time      0.2711: real time      0.2728
     LOOP+:  cpu time     10.3705: real time     10.4821


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8664: real time      2.8882
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9922: real time      3.0152

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5547273E-01  (-0.2015724E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1406606 magnetization 

  free energy =  -0.179642693894E+04  energy without entropy=  -0.179641103218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0291: real time      1.0377
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1696720E-02  (-0.1764313E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1416364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.4900

  free energy =  -0.179642863566E+04  energy without entropy=  -0.179641284437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.2240: real time      1.2343
    ORTHCH:  cpu time      0.0572: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6420: real time      1.6554

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3719668E-03  (-0.3862660E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1429033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5357
  0.5357  0.5357

  free energy =  -0.179642900763E+04  energy without entropy=  -0.179641300945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      0.8408: real time      0.8476
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2007: real time      1.2100

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.2753455E-04  (-0.4587499E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1429033 magnetization 

  free energy =  -0.179642903517E+04  energy without entropy=  -0.179641374918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5849
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.42903517 eV

  energy  without entropy=    -1796.41374918  energy(sigma->0) =    -1796.42139217
 
 d Force =-0.5379177E-01[-0.117E+00, 0.932E-02]  d Energy =-0.5336173E-01-0.430E-03
 d Force =-0.2739573E+01[-0.307E+01,-0.241E+01]  d Ewald  =-0.2739677E+01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481083    1.181455
  FORCE total and by dimension   20.463399    3.257277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.429035  see above
  kinetic energy EKIN   =        14.162128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.266907 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1926: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.23 KBytes
  max/ min on nodes  :       7039.52       4341.25

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.6346: real time      8.7089


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8548: real time      2.8758
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9810: real time      3.0030

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4217617E-01  (-0.1675249E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1441551 magnetization 

  free energy =  -0.179638683146E+04  energy without entropy=  -0.179637137590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0805
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0231: real time      1.0308
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4573: real time      1.4682

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1485532E-02  (-0.1570542E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1385803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3727
  0.3727

  free energy =  -0.179638831699E+04  energy without entropy=  -0.179637471705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2251: real time      1.2346
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6479

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3458068E-03  (-0.3646781E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1433337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3045
  0.4158  0.1932

  free energy =  -0.179638866280E+04  energy without entropy=  -0.179637198778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2630: real time      0.2647
  RMM-DIIS:  cpu time      0.8229: real time      0.8297
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2233

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) : 0.6095230E-05  (-0.4530187E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1433337 magnetization 

  free energy =  -0.179638865670E+04  energy without entropy=  -0.179637373844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0380: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.38865670 eV

  energy  without entropy=    -1796.37373844  energy(sigma->0) =    -1796.38119757
 
 d Force =-0.4088888E-01[-0.103E+00, 0.214E-01]  d Energy =-0.4037846E-01-0.510E-03
 d Force =-0.2499104E+01[-0.283E+01,-0.217E+01]  d Ewald  =-0.2499207E+01 0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.669177    1.186428
  FORCE total and by dimension   20.549538    3.515217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.388657  see above
  kinetic energy EKIN   =        14.121372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.267284 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1844: real time      0.2202
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135947.97 KBytes
  max/ min on nodes  :       7039.06       4342.63

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time      8.6328: real time      8.7360


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9432: real time      2.9680
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0693: real time      3.0950

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2702490E-01  (-0.2175082E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1380000 magnetization 

  free energy =  -0.179636163790E+04  energy without entropy=  -0.179634695525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0802: real time      1.0878
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1639904E-02  (-0.1851916E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1396701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969

  free energy =  -0.179636327781E+04  energy without entropy=  -0.179634886135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2493: real time      1.2602
    ORTHCH:  cpu time      0.0560: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6680: real time      1.6822

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3512953E-03  (-0.3734687E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1425673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4728
  0.4728  0.4728

  free energy =  -0.179636362910E+04  energy without entropy=  -0.179634837026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      0.8533: real time      0.8600
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2249

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2542143E-04  (-0.4774106E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1425673 magnetization 

  free energy =  -0.179636365452E+04  energy without entropy=  -0.179634945020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5842: real time      0.5877
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.36365452 eV

  energy  without entropy=    -1796.34945020  energy(sigma->0) =    -1796.35655236
 
 d Force =-0.2526747E-01[-0.867E-01, 0.362E-01]  d Energy =-0.2500218E-01-0.265E-03
 d Force =-0.2251559E+01[-0.258E+01,-0.193E+01]  d Ewald  =-0.2251656E+01 0.970E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.812660    1.189302
  FORCE total and by dimension   20.599317    3.708888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.363655  see above
  kinetic energy EKIN   =        14.096167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.267488 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1902: real time      0.1986
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135949.78 KBytes
  max/ min on nodes  :       7040.17       4343.09

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.8146: real time      8.9007


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7635: real time      2.7844
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8888: real time      2.9105

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1005798E-01  (-0.2263171E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1414356 magnetization 

  free energy =  -0.179635357112E+04  energy without entropy=  -0.179633969878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0614: real time      1.0715
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4865

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717839E-02  (-0.1909005E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1414445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179635528896E+04  energy without entropy=  -0.179634021199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.1927: real time      1.2016
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6122

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.4351818E-03  (-0.3883994E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1330876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  0.6424  0.1902

  free energy =  -0.179635572414E+04  energy without entropy=  -0.179634389249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2922: real time      0.2939
  RMM-DIIS:  cpu time      0.8697: real time      0.8765
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2908: real time      1.3001

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) : 0.6429744E-04  (-0.5501790E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1330876 magnetization 

  free energy =  -0.179635565985E+04  energy without entropy=  -0.179634157682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1040: real time      0.1045
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.35565985 eV

  energy  without entropy=    -1796.34157682  energy(sigma->0) =    -1796.34861833
 
 d Force =-0.8191392E-02[-0.695E-01, 0.531E-01]  d Energy =-0.7994677E-02-0.197E-03
 d Force =-0.2001988E+01[-0.232E+01,-0.168E+01]  d Ewald  =-0.2002075E+01 0.861E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.899240    1.190101
  FORCE total and by dimension   20.613162    3.831812
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.355660  see above
  kinetic energy EKIN   =        14.087963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.267697 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1850: real time      0.2297
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135947.77 KBytes
  max/ min on nodes  :       7040.82       4342.30

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5908: real time      8.7020


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7493: real time      2.7702
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8749: real time      2.8966

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6939938E-02  (-0.2091808E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1323916 magnetization 

  free energy =  -0.179636266408E+04  energy without entropy=  -0.179634879501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.3170: real time      1.3272
    ORTHCH:  cpu time      0.0693: real time      0.0699
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7703: real time      1.7839

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1777301E-02  (-0.2521042E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1340266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185

  free energy =  -0.179636444138E+04  energy without entropy=  -0.179635199533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0683
    SETDIJ:  cpu time      0.0152: real time      0.0152
    EDDIAG:  cpu time      0.2928: real time      0.2950
  RMM-DIIS:  cpu time      1.4454: real time      1.4560
    ORTHCH:  cpu time      0.0640: real time      0.0645
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0663: real time      0.0667
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9559: real time      1.9704

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6805368E-03  (-0.5868977E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1464326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  0.6955  0.1956

  free energy =  -0.179636512192E+04  energy without entropy=  -0.179634835158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0659
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2654: real time      0.2675
  RMM-DIIS:  cpu time      1.0368: real time      1.0443
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5084: real time      1.5192

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) : 0.1504554E-03  (-0.7026543E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1388782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.8682  0.8682  0.1713

  free energy =  -0.179636497146E+04  energy without entropy=  -0.179635174491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2520: real time      0.2537
  RMM-DIIS:  cpu time      0.8713: real time      0.8776
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.2606: real time      1.2696

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) : 0.5714966E-04  (-0.4130510E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1388782 magnetization 

  free energy =  -0.179636491431E+04  energy without entropy=  -0.179635149857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0594
    FORLOC:  cpu time      0.0424: real time      0.0426
    FORNL :  cpu time      0.6346: real time      0.6383
    FORCOR:  cpu time      0.1189: real time      0.1193
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.36491431 eV

  energy  without entropy=    -1796.35149857  energy(sigma->0) =    -1796.35820644
 
 d Force = 0.9168477E-02[-0.519E-01, 0.703E-01]  d Energy = 0.9254468E-02-0.860E-04
 d Force =-0.1755762E+01[-0.207E+01,-0.144E+01]  d Ewald  =-0.1755820E+01 0.586E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.966557    1.188903
  FORCE total and by dimension   20.592397    3.879307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.364914  see above
  kinetic energy EKIN   =        14.097045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.267870 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1990: real time      0.2375
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135948.70 KBytes
  max/ min on nodes  :       7039.59       4343.33

    ORTHCH:  cpu time      0.2385: real time      0.2400
     LOOP+:  cpu time     10.8320: real time     10.9510


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8205: real time      2.8417
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9479: real time      2.9700

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2325109E-01  (-0.2732598E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1395902 magnetization 

  free energy =  -0.179638822255E+04  energy without entropy=  -0.179637532458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0691: real time      1.0772
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4826: real time      1.4933

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1863368E-02  (-0.2102693E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1378768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  0.7811

  free energy =  -0.179639008592E+04  energy without entropy=  -0.179637671378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2646: real time      1.2739
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6753: real time      1.6872

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4717827E-03  (-0.4729580E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1329160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4826
  0.6762  0.2891

  free energy =  -0.179639055771E+04  energy without entropy=  -0.179637851470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2352
  RMM-DIIS:  cpu time      1.8391: real time      1.8487
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.2005: real time      2.2129

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2003839E-04  (-0.5422166E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1329160 magnetization 

  free energy =  -0.179639057774E+04  energy without entropy=  -0.179637724984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7586: real time      0.7645
    FORCOR:  cpu time      0.1357: real time      0.1365
    FORHAR:  cpu time      0.0700: real time      0.0704
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.39057774 eV

  energy  without entropy=    -1796.37724984  energy(sigma->0) =    -1796.38391379
 
 d Force = 0.2552101E-01[-0.361E-01, 0.871E-01]  d Energy = 0.2566343E-01-0.142E-03
 d Force =-0.1519658E+01[-0.184E+01,-0.120E+01]  d Ewald  =-0.1519690E+01 0.318E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.1091


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.120798    1.185621
  FORCE total and by dimension   20.535550    3.926820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.390578  see above
  kinetic energy EKIN   =        14.122401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.268177 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2283: real time      0.2608
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135945.92 KBytes
  max/ min on nodes  :       7041.66       4343.11

    ORTHCH:  cpu time      0.2848: real time      0.2868
     LOOP+:  cpu time     10.0036: real time     10.1242


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0158: real time      0.0158
     EDDAV:  cpu time      3.2237: real time      3.2490
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3699: real time      3.3964

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3756894E-01  (-0.2895349E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1320087 magnetization 

  free energy =  -0.179642812664E+04  energy without entropy=  -0.179641503468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0889
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.3099: real time      0.3121
  RMM-DIIS:  cpu time      1.0923: real time      1.1006
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6335

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1991855E-02  (-0.2046238E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1308563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4343
  0.4343

  free energy =  -0.179643011850E+04  energy without entropy=  -0.179641906267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2465: real time      0.2481
  RMM-DIIS:  cpu time      1.2708: real time      1.2807
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7137: real time      1.7266

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4151722E-03  (-0.4616291E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1395240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3084
  0.4187  0.1981

  free energy =  -0.179643053367E+04  energy without entropy=  -0.179641656615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2423: real time      0.2439
  RMM-DIIS:  cpu time      0.8580: real time      0.8647
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2400

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) : 0.1835619E-04  (-0.5199801E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1395240 magnetization 

  free energy =  -0.179643051531E+04  energy without entropy=  -0.179641794676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5904: real time      0.5939
    FORCOR:  cpu time      0.1037: real time      0.1042
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.43051531 eV

  energy  without entropy=    -1796.41794676  energy(sigma->0) =    -1796.42423103
 
 d Force = 0.3965650E-01[-0.223E-01, 0.102E+00]  d Energy = 0.3993757E-01-0.281E-03
 d Force =-0.1298992E+01[-0.162E+01,-0.980E+00]  d Ewald  =-0.1298982E+01-0.921E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.257499    1.181199
  FORCE total and by dimension   20.458963    4.069421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.430515  see above
  kinetic energy EKIN   =        14.161850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.268665 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   366.612
 mean temperature <T/S>/<1/S>  :   366.612

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1971: real time      0.2103
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.79 KBytes
  max/ min on nodes  :       7041.59       4340.79

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      9.2943: real time      9.3836


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7226: real time      2.7437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8493: real time      2.8713

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4886561E-01  (-0.3231400E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1380688 magnetization 

  free energy =  -0.179647939928E+04  energy without entropy=  -0.179646703748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0266: real time      1.0343
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1974598E-02  (-0.2405868E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1309126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.179648137388E+04  energy without entropy=  -0.179647036065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2395: real time      1.2491
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6551: real time      1.6674

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5097949E-03  (-0.4920295E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1360784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  0.5613  0.2559

  free energy =  -0.179648188368E+04  energy without entropy=  -0.179646758196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.9132: real time      0.9204
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2726: real time      1.2824

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.4881102E-04  (-0.7093000E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1360784 magnetization 

  free energy =  -0.179648183487E+04  energy without entropy=  -0.179647005345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.48183487 eV

  energy  without entropy=    -1796.47005345  energy(sigma->0) =    -1796.47594416
 
 d Force = 0.5107621E-01[-0.116E-01, 0.114E+00]  d Energy = 0.5131955E-01-0.243E-03
 d Force =-0.1099117E+01[-0.142E+01,-0.779E+00]  d Ewald  =-0.1099059E+01-0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.385902    1.175671
  FORCE total and by dimension   20.363220    4.202761
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.481835  see above
  kinetic energy EKIN   =        14.212671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.269163 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1949: real time      0.2022
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135958.39 KBytes
  max/ min on nodes  :       7041.57       4342.53

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.5875: real time      8.6615


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7763: real time      2.7966
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9019: real time      2.9231

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5664712E-01  (-0.2703249E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1224510 magnetization 

  free energy =  -0.179653853080E+04  energy without entropy=  -0.179652705672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0491: real time      1.0575
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4773

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2202755E-02  (-0.2698826E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1339100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.179654073355E+04  energy without entropy=  -0.179652699099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.2133: real time      1.2235
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6397

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.5689731E-03  (-0.5491356E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1258907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  0.5838  0.2322

  free energy =  -0.179654130252E+04  energy without entropy=  -0.179653216032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.9903: real time      0.9986
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0662: real time      0.0665
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4186: real time      1.4298

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) : 0.1369260E-03  (-0.8727630E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1323778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.7445  0.7445  0.2379

  free energy =  -0.179654116560E+04  energy without entropy=  -0.179652931554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.7354: real time      0.7414
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0937: real time      1.1022

 eigenvalue-minimisations  :  1025
 total energy-change (2. order) : 0.5487200E-04  (-0.3242566E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1323778 magnetization 

  free energy =  -0.179654111073E+04  energy without entropy=  -0.179652912122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6352: real time      0.6401
    FORCOR:  cpu time      0.1030: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54111073 eV

  energy  without entropy=    -1796.52912122  energy(sigma->0) =    -1796.53511598
 
 d Force = 0.5918788E-01[-0.406E-02, 0.122E+00]  d Energy = 0.5927586E-01-0.880E-04
 d Force =-0.9243752E+00[-0.125E+01,-0.603E+00]  d Ewald  =-0.9242863E+00-0.890E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.493387    1.169482
  FORCE total and by dimension   20.256020    4.315267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.541111  see above
  kinetic energy EKIN   =        14.271580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.269531 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1834: real time      0.2186
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135965.09 KBytes
  max/ min on nodes  :       7041.06       4343.80

    ORTHCH:  cpu time      0.2329: real time      0.2343
     LOOP+:  cpu time      9.9060: real time     10.0179


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8100: real time      2.8318
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9338: real time      2.9567

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6057707E-01  (-0.3434045E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1342575 magnetization 

  free energy =  -0.179660174267E+04  energy without entropy=  -0.179658945617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0963
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0322: real time      1.0402
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4850: real time      1.4959

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2606225E-02  (-0.2839441E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1217661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5100
  0.5100

  free energy =  -0.179660434890E+04  energy without entropy=  -0.179659568912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2519: real time      1.2615
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6712

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4867557E-03  (-0.6129634E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1317689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4020
  0.5748  0.2291

  free energy =  -0.179660483565E+04  energy without entropy=  -0.179659093559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.9518: real time      0.9590
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3621: real time      1.3729

 eigenvalue-minimisations  :  1371
 total energy-change (2. order) : 0.1067247E-03  (-0.8163588E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1249863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5471
  0.7076  0.7076  0.2263

  free energy =  -0.179660472893E+04  energy without entropy=  -0.179659353486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.7527: real time      0.7602
    ORTHCH:  cpu time      0.0745: real time      0.0749
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.1306: real time      1.1405

 eigenvalue-minimisations  :   986
 total energy-change (2. order) : 0.4728154E-04  (-0.2876336E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1249863 magnetization 

  free energy =  -0.179660468165E+04  energy without entropy=  -0.179659324214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5775: real time      0.5810
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.60468165 eV

  energy  without entropy=    -1796.59324214  energy(sigma->0) =    -1796.59896189
 
 d Force = 0.6349442E-01[-0.739E-03, 0.128E+00]  d Energy = 0.6357092E-01-0.765E-04
 d Force =-0.7768345E+00[-0.110E+01,-0.453E+00]  d Ewald  =-0.7767017E+00-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.584004    1.163227
  FORCE total and by dimension   20.147684    4.410205
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.604682  see above
  kinetic energy EKIN   =        14.334787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.269894 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1917: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135963.39 KBytes
  max/ min on nodes  :       7039.89       4346.52

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      9.9059: real time     10.0149


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8117: real time      2.8321
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9356: real time      2.9569

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6108512E-01  (-0.3572217E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1180714 magnetization 

  free energy =  -0.179666581405E+04  energy without entropy=  -0.179665496790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.0263: real time      1.0347
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2124658E-02  (-0.2340304E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1276535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.179666793870E+04  energy without entropy=  -0.179665507030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.2176: real time      1.2276
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0644: real time      0.0649
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6484: real time      1.6613

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5247954E-03  (-0.5080159E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1214210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4379
  0.6287  0.2471

  free energy =  -0.179666846350E+04  energy without entropy=  -0.179665924455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0655
    SETDIJ:  cpu time      0.0158: real time      0.0158
    EDDIAG:  cpu time      0.3227: real time      0.3261
  RMM-DIIS:  cpu time      1.1601: real time      1.1699
    ORTHCH:  cpu time      0.0717: real time      0.0723
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6505

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) : 0.7158634E-04  (-0.6409897E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1214210 magnetization 

  free energy =  -0.179666839191E+04  energy without entropy=  -0.179665710044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0701: real time      0.0707
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      0.7220: real time      0.7269
    FORCOR:  cpu time      0.1227: real time      0.1232
    FORHAR:  cpu time      0.0604: real time      0.0606
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.66839191 eV

  energy  without entropy=    -1796.65710044  energy(sigma->0) =    -1796.66274618
 
 d Force = 0.6354708E-01[-0.166E-02, 0.129E+00]  d Energy = 0.6371027E-01-0.163E-03
 d Force =-0.6599646E+00[-0.987E+00,-0.333E+00]  d Ewald  =-0.6597928E+00-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.650778    1.156805
  FORCE total and by dimension   20.036452    4.480905
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.668392  see above
  kinetic energy EKIN   =        14.398050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.270342 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2088: real time      0.2644
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135965.68 KBytes
  max/ min on nodes  :       7040.57       4349.29

    ORTHCH:  cpu time      0.2645: real time      0.2671
     LOOP+:  cpu time      9.2798: real time      9.4091


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0638
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1054: real time      3.1294
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2431: real time      3.2683

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5724969E-01  (-0.2606812E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1284226 magnetization 

  free energy =  -0.179672571319E+04  energy without entropy=  -0.179671403711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0121
    EDDIAG:  cpu time      0.2430: real time      0.2448
  RMM-DIIS:  cpu time      1.0602: real time      1.0681
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4894: real time      1.5004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037032E-02  (-0.2415717E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1186485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.179672775022E+04  energy without entropy=  -0.179671832738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2406: real time      0.2422
  RMM-DIIS:  cpu time      1.2667: real time      1.2772
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0528: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6922: real time      1.7056

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5089924E-03  (-0.5288300E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1254547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  0.5662  0.2429

  free energy =  -0.179672825921E+04  energy without entropy=  -0.179671516019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2323: real time      0.2361
  RMM-DIIS:  cpu time      0.9335: real time      0.9407
    ORTHCH:  cpu time      0.0695: real time      0.0698
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3073: real time      1.3192

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) : 0.6658879E-04  (-0.6730993E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1254547 magnetization 

  free energy =  -0.179672819262E+04  energy without entropy=  -0.179671735856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5925: real time      0.5962
    FORCOR:  cpu time      0.1036: real time      0.1042
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72819262 eV

  energy  without entropy=    -1796.71735856  energy(sigma->0) =    -1796.72277559
 
 d Force = 0.5954595E-01[-0.646E-02, 0.126E+00]  d Energy = 0.5980071E-01-0.255E-03
 d Force =-0.5740908E+00[-0.904E+00,-0.244E+00]  d Ewald  =-0.5738769E+00-0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.699166    1.150630
  FORCE total and by dimension   19.929488    4.532389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.728193  see above
  kinetic energy EKIN   =        14.457314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.270879 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1851: real time      0.2190
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135967.65 KBytes
  max/ min on nodes  :       7038.57       4352.15

    ORTHCH:  cpu time      0.2255: real time      0.2270
     LOOP+:  cpu time      9.0860: real time      9.1911


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0169: real time      0.0169
     EDDAV:  cpu time      2.7833: real time      2.8048
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9145: real time      2.9369

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4911116E-01  (-0.3085483E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1103572 magnetization 

  free energy =  -0.179677737037E+04  energy without entropy=  -0.179676711972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0314: real time      1.0390
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4466: real time      1.4569

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2197854E-02  (-0.2672011E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1208509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.179677956822E+04  energy without entropy=  -0.179676734840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      1.2182: real time      1.2274
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6359: real time      1.6478

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5473470E-03  (-0.5542760E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1155437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4141
  0.5472  0.2810

  free energy =  -0.179678011557E+04  energy without entropy=  -0.179677116244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2351: real time      0.2367
  RMM-DIIS:  cpu time      0.9608: real time      0.9682
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3269: real time      1.3368

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) : 0.6247981E-04  (-0.7114985E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1155437 magnetization 

  free energy =  -0.179678005309E+04  energy without entropy=  -0.179676915559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0483: real time      0.0487
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5802: real time      0.5851
    FORCOR:  cpu time      0.1037: real time      0.1042
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78005309 eV

  energy  without entropy=    -1796.76915559  energy(sigma->0) =    -1796.77460434
 
 d Force = 0.5165552E-01[-0.152E-01, 0.118E+00]  d Energy = 0.5186047E-01-0.205E-03
 d Force =-0.5206887E+00[-0.853E+00,-0.188E+00]  d Ewald  =-0.5204464E+00-0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.715592    1.144575
  FORCE total and by dimension   19.824621    4.552168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.780053  see above
  kinetic energy EKIN   =        14.508699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.271354 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1915: real time      0.1997
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135964.05 KBytes
  max/ min on nodes  :       7039.77       4355.12

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6671: real time      8.7861


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7893: real time      2.8101
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9155: real time      2.9371

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3678330E-01  (-0.2856260E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1227062 magnetization 

  free energy =  -0.179681689887E+04  energy without entropy=  -0.179680549744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0269: real time      1.0345
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2576204E-02  (-0.3176551E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1112322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.179681947508E+04  energy without entropy=  -0.179681055941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.1745: real time      1.1835
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.6009

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.5741291E-03  (-0.6357895E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1186705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4196
  0.5761  0.2632

  free energy =  -0.179682004920E+04  energy without entropy=  -0.179680729444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.0144: real time      1.0227
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4237: real time      1.4350

 eigenvalue-minimisations  :  1445
 total energy-change (2. order) : 0.5584081E-04  (-0.1000591E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1122166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  0.6985  0.6985  0.2529

  free energy =  -0.179681999336E+04  energy without entropy=  -0.179680959345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.7256: real time      0.7313
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0819: real time      1.0908

 eigenvalue-minimisations  :   988
 total energy-change (2. order) : 0.6537765E-04  (-0.2887782E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1122166 magnetization 

  free energy =  -0.179681992799E+04  energy without entropy=  -0.179680941474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5864
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.81992799 eV

  energy  without entropy=    -1796.80941474  energy(sigma->0) =    -1796.81467136
 
 d Force = 0.3981866E-01[-0.280E-01, 0.108E+00]  d Energy = 0.3987490E-01-0.562E-04
 d Force =-0.4981101E+00[-0.833E+00,-0.163E+00]  d Ewald  =-0.4978395E+00-0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0830


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.705851    1.138830
  FORCE total and by dimension   19.725113    4.546206
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.819928  see above
  kinetic energy EKIN   =        14.548261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.271667 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2135: real time      0.2234
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135971.38 KBytes
  max/ min on nodes  :       7036.83       4354.38

    ORTHCH:  cpu time      0.2534: real time      0.2548
     LOOP+:  cpu time      9.8408: real time      9.9339


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0842
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7979: real time      2.8195
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9467: real time      2.9694

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2143198E-01  (-0.3264706E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1023205 magnetization 

  free energy =  -0.179684142534E+04  energy without entropy=  -0.179683180244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2332: real time      0.2351
  RMM-DIIS:  cpu time      1.3415: real time      1.3551
    ORTHCH:  cpu time      0.0722: real time      0.0729
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0767: real time      0.0774
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8209: real time      1.8384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2233359E-02  (-0.2832591E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1134234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.6988

  free energy =  -0.179684365870E+04  energy without entropy=  -0.179683205024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0692
    SETDIJ:  cpu time      0.0160: real time      0.0161
    EDDIAG:  cpu time      0.3105: real time      0.3133
  RMM-DIIS:  cpu time      1.4487: real time      1.4609
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0654: real time      0.0659
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9751: real time      1.9918

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5824894E-03  (-0.6004322E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1084948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4593
  0.6213  0.2973

  free energy =  -0.179684424119E+04  energy without entropy=  -0.179683575512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0994
    SETDIJ:  cpu time      0.0159: real time      0.0160
    EDDIAG:  cpu time      0.2746: real time      0.2767
  RMM-DIIS:  cpu time      1.1449: real time      1.1538
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6073

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) : 0.6584671E-04  (-0.7600739E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1084948 magnetization 

  free energy =  -0.179684417534E+04  energy without entropy=  -0.179683382340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0614: real time      0.0618
    FORLOC:  cpu time      0.0440: real time      0.0442
    FORNL :  cpu time      0.6524: real time      0.6565
    FORCOR:  cpu time      0.1118: real time      0.1123
    FORHAR:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84417534 eV

  energy  without entropy=    -1796.83382340  energy(sigma->0) =    -1796.83899937
 
 d Force = 0.2401392E-01[-0.447E-01, 0.928E-01]  d Energy = 0.2424736E-01-0.233E-03
 d Force =-0.5056629E+00[-0.842E+00,-0.169E+00]  d Ewald  =-0.5053761E+00-0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.664367    1.133769
  FORCE total and by dimension   19.637456    4.508372
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.844175  see above
  kinetic energy EKIN   =        14.572051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272124 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1949: real time      0.2392
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135957.97 KBytes
  max/ min on nodes  :       7037.05       4356.12

    ORTHCH:  cpu time      0.2744: real time      0.2764
     LOOP+:  cpu time      9.8430: real time      9.9677


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.0204: real time      3.0474
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1483: real time      3.1763

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1938476E-02  (-0.3453313E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1162838 magnetization 

  free energy =  -0.179684617967E+04  energy without entropy=  -0.179683559620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0259: real time      1.0334
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4421: real time      1.4525

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2224401E-02  (-0.2991802E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1066083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  0.7267

  free energy =  -0.179684840407E+04  energy without entropy=  -0.179683932481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1823: real time      1.1916
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5944: real time      1.6064

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.5575454E-03  (-0.5910698E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1099886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4648
  0.6181  0.3114

  free energy =  -0.179684896161E+04  energy without entropy=  -0.179683754358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0878
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.9777: real time      0.9856
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3625: real time      1.3728

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) : 0.4270449E-05  (-0.8574597E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1099886 magnetization 

  free energy =  -0.179684895734E+04  energy without entropy=  -0.179683913142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5893
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84895734 eV

  energy  without entropy=    -1796.83913142  energy(sigma->0) =    -1796.84404438
 
 d Force = 0.4482519E-02[-0.652E-01, 0.742E-01]  d Energy = 0.4781998E-02-0.299E-03
 d Force =-0.5401371E+00[-0.878E+00,-0.203E+00]  d Ewald  =-0.5398419E+00-0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.588946    1.129448
  FORCE total and by dimension   19.562617    4.436615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.848957  see above
  kinetic energy EKIN   =        14.576349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272609 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2284: real time      0.2629
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135949.52 KBytes
  max/ min on nodes  :       7036.85       4358.03

    ORTHCH:  cpu time      0.2239: real time      0.2257
     LOOP+:  cpu time      8.9298: real time      9.0351


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.0140: real time      3.0383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0641: real time      0.0647
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1505: real time      3.1761

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2073966E-01  (-0.3123319E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0951518 magnetization 

  free energy =  -0.179682822196E+04  energy without entropy=  -0.179681918400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0651
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2676: real time      0.2694
  RMM-DIIS:  cpu time      1.1196: real time      1.1282
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0594: real time      0.0598
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5873: real time      1.5992

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2184844E-02  (-0.3218051E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1046390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454

  free energy =  -0.179683040680E+04  energy without entropy=  -0.179682022408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2528: real time      0.2546
  RMM-DIIS:  cpu time      1.2477: real time      1.2575
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6925: real time      1.7054

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.5897605E-03  (-0.6341277E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1032610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  0.5028  0.5028

  free energy =  -0.179683099656E+04  energy without entropy=  -0.179682245851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2422: real time      0.2439
  RMM-DIIS:  cpu time      0.9978: real time      1.0056
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3711: real time      1.3815

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) :-0.1001172E-06  (-0.8333090E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1032610 magnetization 

  free energy =  -0.179683099666E+04  energy without entropy=  -0.179682124872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0541
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5935: real time      0.6021
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83099666 eV

  energy  without entropy=    -1796.82124872  energy(sigma->0) =    -1796.82612269
 
 d Force =-0.1826691E-01[-0.888E-01, 0.522E-01]  d Energy =-0.1796068E-01-0.306E-03
 d Force =-0.5980709E+00[-0.935E+00,-0.261E+00]  d Ewald  =-0.5977723E+00-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.481009    1.126255
  FORCE total and by dimension   19.507315    4.332589
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.830997  see above
  kinetic energy EKIN   =        14.557955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273042 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   373.717
 mean temperature <T/S>/<1/S>  :   373.717

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1968: real time      0.2357
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.23 KBytes
  max/ min on nodes  :       7036.41       4359.36

    ORTHCH:  cpu time      0.2255: real time      0.2270
     LOOP+:  cpu time      9.1686: real time      9.2841


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8001: real time      2.8207
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9243: real time      2.9459

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4628240E-01  (-0.3520737E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1092717 magnetization 

  free energy =  -0.179678471416E+04  energy without entropy=  -0.179677545420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0283: real time      1.0359
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4443: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2396370E-02  (-0.3510012E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1012778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  0.7549

  free energy =  -0.179678711053E+04  energy without entropy=  -0.179677834145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2298: real time      0.2340
  RMM-DIIS:  cpu time      1.1861: real time      1.1951
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5957: real time      1.6100

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.5507929E-03  (-0.6180382E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1000360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477  0.6477

  free energy =  -0.179678766132E+04  energy without entropy=  -0.179677832230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0180: real time      1.0261
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3761: real time      1.3867

 eigenvalue-minimisations  :  1437
 total energy-change (2. order) :-0.1927678E-04  (-0.9720027E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1000360 magnetization 

  free energy =  -0.179678768060E+04  energy without entropy=  -0.179677905178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5877
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78768060 eV

  energy  without entropy=    -1796.77905178  energy(sigma->0) =    -1796.78336619
 
 d Force =-0.4364552E-01[-0.115E+00, 0.277E-01]  d Energy =-0.4331606E-01-0.329E-03
 d Force =-0.6731845E+00[-0.101E+01,-0.338E+00]  d Ewald  =-0.6729038E+00-0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.339977    1.124698
  FORCE total and by dimension   19.480346    4.195113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.787681  see above
  kinetic energy EKIN   =        14.514258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273423 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1917: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135953.00 KBytes
  max/ min on nodes  :       7032.37       4360.00

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6888: real time      8.7638


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8761: real time      2.8994
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0121: real time      3.0362

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7327786E-01  (-0.3144805E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0883179 magnetization 

  free energy =  -0.179671438346E+04  energy without entropy=  -0.179670632431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0391: real time      1.0475
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4771

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2369569E-02  (-0.3551188E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0959583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  0.7688

  free energy =  -0.179671675303E+04  energy without entropy=  -0.179670844541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.1936: real time      1.2056
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6278

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.6098586E-03  (-0.6757228E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0981892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787  0.7787

  free energy =  -0.179671736289E+04  energy without entropy=  -0.179670933997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0272: real time      1.0351
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3872: real time      1.3976

 eigenvalue-minimisations  :  1469
 total energy-change (2. order) : 0.1913226E-04  (-0.9594815E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0981892 magnetization 

  free energy =  -0.179671734376E+04  energy without entropy=  -0.179670878769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5863
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71734376 eV

  energy  without entropy=    -1796.70878769  energy(sigma->0) =    -1796.71306572
 
 d Force =-0.7061634E-01[-0.142E+00, 0.106E-02]  d Energy =-0.7033684E-01-0.280E-03
 d Force =-0.7590510E+00[-0.109E+01,-0.427E+00]  d Ewald  =-0.7587953E+00-0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.162702    1.125120
  FORCE total and by dimension   19.487654    4.021564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.717344  see above
  kinetic energy EKIN   =        14.443688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273656 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1933: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135948.47 KBytes
  max/ min on nodes  :       7030.04       4360.45

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.8204: real time      8.9051


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8433: real time      2.8650
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9680: real time      2.9906

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1001773E+00  (-0.2750297E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1014353 magnetization 

  free energy =  -0.179661718558E+04  energy without entropy=  -0.179660995205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0837
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0260: real time      1.0339
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4562: real time      1.4712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2178980E-02  (-0.3187883E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0952587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  0.7674

  free energy =  -0.179661936456E+04  energy without entropy=  -0.179661197105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2002: real time      1.2095
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6111: real time      1.6232

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.5631610E-03  (-0.6119596E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0922507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  0.8036  0.8036

  free energy =  -0.179661992772E+04  energy without entropy=  -0.179661256301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0070: real time      1.0152
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3650: real time      1.3757

 eigenvalue-minimisations  :  1427
 total energy-change (2. order) : 0.2767130E-04  (-0.8711127E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0922507 magnetization 

  free energy =  -0.179661990005E+04  energy without entropy=  -0.179661254722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5844: real time      0.5880
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61990005 eV

  energy  without entropy=    -1796.61254722  energy(sigma->0) =    -1796.61622363
 
 d Force =-0.9772698E-01[-0.170E+00,-0.259E-01]  d Energy =-0.9744371E-01-0.283E-03
 d Force =-0.8466335E+00[-0.117E+01,-0.520E+00]  d Ewald  =-0.8464076E+00-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.954917    1.128211
  FORCE total and by dimension   19.541187    3.817210
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.619900  see above
  kinetic energy EKIN   =        14.346121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273779 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1945: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135944.23 KBytes
  max/ min on nodes  :       7028.95       4360.83

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.7502: real time      8.8280


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7621: real time      2.7837
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8865: real time      2.9090

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1256086E+00  (-0.2726708E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0857488 magnetization 

  free energy =  -0.179649431913E+04  energy without entropy=  -0.179648783884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0614
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0296: real time      1.0372
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2001920E-02  (-0.2517545E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0896205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  0.7344

  free energy =  -0.179649632105E+04  energy without entropy=  -0.179649013437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.2150: real time      1.2245
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6389

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4747385E-03  (-0.5102554E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0922820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140  0.7140

  free energy =  -0.179649679579E+04  energy without entropy=  -0.179649041391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.9118: real time      0.9185
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2730: real time      1.2823

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) : 0.5748880E-06  (-0.6787047E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0922820 magnetization 

  free energy =  -0.179649679521E+04  energy without entropy=  -0.179649057064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.49679521 eV

  energy  without entropy=    -1796.49057064  energy(sigma->0) =    -1796.49368293
 
 d Force =-0.1234140E+00[-0.195E+00,-0.519E-01]  d Energy =-0.1231048E+00-0.309E-03
 d Force =-0.9265460E+00[-0.125E+01,-0.607E+00]  d Ewald  =-0.9263613E+00-0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.716548    1.133852
  FORCE total and by dimension   19.638894    3.582229
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.496795  see above
  kinetic energy EKIN   =        14.222988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273808 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1915: real time      0.1989
    FEWALD:  cpu time      0.0079: real time      0.0081

 real space projection operators:
  total allocation   :     135947.81 KBytes
  max/ min on nodes  :       7027.37       4364.35

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.5769: real time      8.6530


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8432: real time      2.8641
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9674: real time      2.9892

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1478662E+00  (-0.2796726E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0930842 magnetization 

  free energy =  -0.179634892954E+04  energy without entropy=  -0.179634373273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1029: real time      0.1035
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.0552: real time      1.0630
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5081: real time      1.5185

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2063443E-02  (-0.2444591E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0882735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.179635099299E+04  energy without entropy=  -0.179634597312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0948
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2317: real time      0.2354
  RMM-DIIS:  cpu time      1.2235: real time      1.2341
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6880

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4565285E-03  (-0.4932730E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0865310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349  0.7349

  free energy =  -0.179635144952E+04  energy without entropy=  -0.179634627516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2906: real time      0.2921
  RMM-DIIS:  cpu time      0.9212: real time      0.9285
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3413: real time      1.3510

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) : 0.4913149E-05  (-0.6518646E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0865310 magnetization 

  free energy =  -0.179635144460E+04  energy without entropy=  -0.179634636496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6428: real time      0.6471
    FORCOR:  cpu time      0.1045: real time      0.1055
    FORHAR:  cpu time      0.0501: real time      0.0615
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.35144460 eV

  energy  without entropy=    -1796.34636496  energy(sigma->0) =    -1796.34890478
 
 d Force =-0.1456586E+00[-0.216E+00,-0.750E-01]  d Energy =-0.1453506E+00-0.308E-03
 d Force =-0.9887463E+00[-0.130E+01,-0.679E+00]  d Ewald  =-0.9886115E+00-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.453780    1.142502
  FORCE total and by dimension   19.788720    3.320950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.351445  see above
  kinetic energy EKIN   =        14.077730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273714 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1826: real time      0.2171
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135955.30 KBytes
  max/ min on nodes  :       7025.96       4365.72

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.8857: real time      9.0025


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0328: real time      0.0328
     EDDAV:  cpu time      2.7318: real time      2.7520
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8772: real time      2.8983

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1645676E+00  (-0.2829479E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0819019 magnetization 

  free energy =  -0.179618688195E+04  energy without entropy=  -0.179618299311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2284: real time      0.2306
  RMM-DIIS:  cpu time      1.0296: real time      1.0375
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4402: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2169484E-02  (-0.2509441E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0848752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.179618905144E+04  energy without entropy=  -0.179618522703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0823
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2289
  RMM-DIIS:  cpu time      1.3529: real time      1.3636
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1221: real time      0.1248
    MIXING:  cpu time      0.0040: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.8611: real time      1.8778

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5133693E-03  (-0.5413446E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0867024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454  0.7454

  free energy =  -0.179618956481E+04  energy without entropy=  -0.179618566411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2637: real time      0.2656
  RMM-DIIS:  cpu time      1.0192: real time      1.0269
    ORTHCH:  cpu time      0.0608: real time      0.0613
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4267: real time      1.4373

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) : 0.1991095E-05  (-0.6986001E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0867024 magnetization 

  free energy =  -0.179618956282E+04  energy without entropy=  -0.179618566252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0591: real time      0.0595
    FORLOC:  cpu time      0.0423: real time      0.0425
    FORNL :  cpu time      0.6341: real time      0.6380
    FORCOR:  cpu time      0.1100: real time      0.1105
    FORHAR:  cpu time      0.0800: real time      0.0804
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.18956282 eV

  energy  without entropy=    -1796.18566252  energy(sigma->0) =    -1796.18761267
 
 d Force =-0.1622360E+00[-0.231E+00,-0.932E-01]  d Energy =-0.1618818E+00-0.354E-03
 d Force =-0.1023461E+01[-0.132E+01,-0.724E+00]  d Ewald  =-0.1023371E+01-0.905E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0809


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.172022    1.153469
  FORCE total and by dimension   19.978667    3.038441
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.189563  see above
  kinetic energy EKIN   =        13.915998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273565 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2004: real time      0.2075
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135951.02 KBytes
  max/ min on nodes  :       7024.23       4366.77

    ORTHCH:  cpu time      0.2365: real time      0.2380
     LOOP+:  cpu time      9.0793: real time      9.1585


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.7409: real time      2.7616
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8691: real time      2.8907

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1739839E+00  (-0.3239594E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0887787 magnetization 

  free energy =  -0.179601558092E+04  energy without entropy=  -0.179601281589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0261: real time      1.0339
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4439: real time      1.4545

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2289733E-02  (-0.2596215E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0842770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

  free energy =  -0.179601787065E+04  energy without entropy=  -0.179601524409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2260: real time      1.2353
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6492

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5487246E-03  (-0.5690690E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0821723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360  0.7360

  free energy =  -0.179601841938E+04  energy without entropy=  -0.179601572844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.9102: real time      0.9170
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2693: real time      1.2785

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.5973852E-05  (-0.7431278E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0821723 magnetization 

  free energy =  -0.179601842535E+04  energy without entropy=  -0.179601572992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.01842535 eV

  energy  without entropy=    -1796.01572992  energy(sigma->0) =    -1796.01707763
 
 d Force =-0.1714305E+00[-0.239E+00,-0.104E+00]  d Energy =-0.1711375E+00-0.293E-03
 d Force =-0.1022756E+01[-0.131E+01,-0.735E+00]  d Ewald  =-0.1022708E+01-0.481E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1104


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.260242    1.166108
  FORCE total and by dimension   20.197591    2.859689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.018425  see above
  kinetic energy EKIN   =        13.745140
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273285 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.5248: real time      0.5531
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135942.25 KBytes
  max/ min on nodes  :       7023.60       4366.20

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.9311: real time      9.0240


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6672: real time      2.6874
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7903: real time      2.8115

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1741856E+00  (-0.3127431E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0791984 magnetization 

  free energy =  -0.179584423383E+04  energy without entropy=  -0.179584252767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.1159: real time      1.1243
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5245: real time      1.5356

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946328E-02  (-0.2240581E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0814996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.179584618015E+04  energy without entropy=  -0.179584455598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.2340: real time      1.2436
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6553

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4749106E-03  (-0.4884794E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0831544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  0.7780  0.7780

  free energy =  -0.179584665506E+04  energy without entropy=  -0.179584500266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9297: real time      0.9367
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2858: real time      1.2955

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3343746E-05  (-0.6748303E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0831544 magnetization 

  free energy =  -0.179584665841E+04  energy without entropy=  -0.179584498701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0623: real time      0.0628
    FORLOC:  cpu time      0.0573: real time      0.0585
    FORNL :  cpu time      0.6001: real time      0.6039
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.84665841 eV

  energy  without entropy=    -1795.84498701  energy(sigma->0) =    -1795.84582271
 
 d Force =-0.1720362E+00[-0.237E+00,-0.107E+00]  d Energy =-0.1717669E+00-0.269E-03
 d Force =-0.9810380E+00[-0.126E+01,-0.705E+00]  d Ewald  =-0.9810183E+00-0.198E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.551421    1.179481
  FORCE total and by dimension   20.429213    2.896314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.846658  see above
  kinetic energy EKIN   =        13.573699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272960 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1941: real time      0.2005
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.12 KBytes
  max/ min on nodes  :       7020.50       4367.54

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.6345: real time      8.7081


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8850: real time      2.9368
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0094: real time      3.0623

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1656372E+00  (-0.2361233E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0851939 magnetization 

  free energy =  -0.179568101787E+04  energy without entropy=  -0.179568006270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2492: real time      0.2508
  RMM-DIIS:  cpu time      1.0215: real time      1.0296
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4534: real time      1.4642

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1958215E-02  (-0.2213988E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0817705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906

  free energy =  -0.179568297608E+04  energy without entropy=  -0.179568207809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      1.2395: real time      1.2490
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6497: real time      1.6622

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5377205E-03  (-0.5550314E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0799684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193  0.7193

  free energy =  -0.179568351380E+04  energy without entropy=  -0.179568260038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.9027: real time      0.9097
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2611: real time      1.2704

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.5608927E-05  (-0.5953412E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0799684 magnetization 

  free energy =  -0.179568351941E+04  energy without entropy=  -0.179568259470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1039: real time      0.1045
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68351941 eV

  energy  without entropy=    -1795.68259470  energy(sigma->0) =    -1795.68305706
 
 d Force =-0.1633913E+00[-0.226E+00,-0.101E+00]  d Energy =-0.1631390E+00-0.252E-03
 d Force =-0.8960872E+00[-0.116E+01,-0.632E+00]  d Ewald  =-0.8960857E+00-0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0889


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.781973    1.192250
  FORCE total and by dimension   20.650378    2.917135
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.683519  see above
  kinetic energy EKIN   =        13.410871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272648 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1852: real time      0.2059
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.32 KBytes
  max/ min on nodes  :       7021.01       4367.87

    ORTHCH:  cpu time      0.2214: real time      0.2228
     LOOP+:  cpu time      8.7106: real time      8.8399


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8638: real time      2.8854
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0757: real time      0.0764
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0127: real time      3.0357

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1480610E+00  (-0.3380846E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0781710 magnetization 

  free energy =  -0.179553545278E+04  energy without entropy=  -0.179553494630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0971
    SETDIJ:  cpu time      0.0161: real time      0.0165
    EDDIAG:  cpu time      0.3278: real time      0.3314
  RMM-DIIS:  cpu time      1.4588: real time      1.4758
    ORTHCH:  cpu time      0.0784: real time      0.0793
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0827: real time      0.0834
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0595: real time      2.0865

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1929127E-02  (-0.2117914E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0801600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6911
  0.6911

  free energy =  -0.179553738191E+04  energy without entropy=  -0.179553688663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0715
    SETDIJ:  cpu time      0.0166: real time      0.0167
    EDDIAG:  cpu time      0.3286: real time      0.3324
  RMM-DIIS:  cpu time      1.5919: real time      2.0065
    ORTHCH:  cpu time      0.0682: real time      0.0686
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0682: real time      0.0687
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1465: real time      2.5671

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4509349E-03  (-0.4590431E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0815097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220  0.7220

  free energy =  -0.179553783284E+04  energy without entropy=  -0.179553733120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0654
    SETDIJ:  cpu time      0.0149: real time      0.0149
    EDDIAG:  cpu time      0.2849: real time      0.2877
  RMM-DIIS:  cpu time      1.2462: real time      1.2601
    ORTHCH:  cpu time      0.0769: real time      0.0779
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6880: real time      1.7070

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1700845E-04  (-0.6044063E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0815097 magnetization 

  free energy =  -0.179553784985E+04  energy without entropy=  -0.179553734257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0811: real time      0.0818
    FORLOC:  cpu time      0.0560: real time      0.0564
    FORNL :  cpu time      0.8548: real time      0.8635
    FORCOR:  cpu time      0.1377: real time      0.1385
    FORHAR:  cpu time      0.0701: real time      0.0708
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.53784985 eV

  energy  without entropy=    -1795.53734257  energy(sigma->0) =    -1795.53759621
 
 d Force =-0.1459128E+00[-0.207E+00,-0.852E-01]  d Energy =-0.1456696E+00-0.243E-03
 d Force =-0.7694134E+00[-0.102E+01,-0.514E+00]  d Ewald  =-0.7694156E+00 0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.1087


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.940654    1.203026
  FORCE total and by dimension   20.837013    2.921250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.537850  see above
  kinetic energy EKIN   =        13.265430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272420 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   360.982
 mean temperature <T/S>/<1/S>  :   360.982

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2530: real time      0.2887
    FEWALD:  cpu time      0.0097: real time      0.0099

 real space projection operators:
  total allocation   :     135950.09 KBytes
  max/ min on nodes  :       7023.22       4366.43

    ORTHCH:  cpu time      0.3217: real time      0.3243
     LOOP+:  cpu time     10.8223: real time     11.3778


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0707
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time      4.0464: real time      4.0928
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0901
    MIXING:  cpu time      0.0064: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      4.2296: real time      4.2777

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1226176E+00  (-0.2036698E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0831582 magnetization 

  free energy =  -0.179541521520E+04  energy without entropy=  -0.179541489236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0807
    SETDIJ:  cpu time      0.0174: real time      0.0175
    EDDIAG:  cpu time      0.3097: real time      0.3125
  RMM-DIIS:  cpu time      1.2206: real time      1.2301
    ORTHCH:  cpu time      0.0666: real time      0.0671
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0681: real time      0.0686
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7652: real time      1.7793

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606232E-02  (-0.1778500E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0808228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.179541682143E+04  energy without entropy=  -0.179541650182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2729: real time      0.2749
  RMM-DIIS:  cpu time      1.3648: real time      1.3754
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0604: real time      0.0608
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8432: real time      1.8573

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4189019E-03  (-0.4344368E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0795054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727  0.6727

  free energy =  -0.179541724033E+04  energy without entropy=  -0.179541691691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2566: real time      0.2583
  RMM-DIIS:  cpu time      0.9624: real time      0.9731
    ORTHCH:  cpu time      0.0591: real time      0.0596
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3752: real time      1.3888

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.9170595E-05  (-0.4852010E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0795054 magnetization 

  free energy =  -0.179541724950E+04  energy without entropy=  -0.179541692383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0591
    FORLOC:  cpu time      0.0420: real time      0.0422
    FORNL :  cpu time      0.6284: real time      0.6323
    FORCOR:  cpu time      0.1078: real time      0.1101
    FORHAR:  cpu time      0.0660: real time      0.0904
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.41724950 eV

  energy  without entropy=    -1795.41692383  energy(sigma->0) =    -1795.41708667
 
 d Force =-0.1208350E+00[-0.180E+00,-0.619E-01]  d Energy =-0.1206003E+00-0.235E-03
 d Force =-0.6067153E+00[-0.855E+00,-0.358E+00]  d Ewald  =-0.6067127E+00-0.262E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0915


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.017153    1.210977
  FORCE total and by dimension   20.974736    2.920462
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.417250  see above
  kinetic energy EKIN   =        13.144928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272322 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1967: real time      0.2250
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.73 KBytes
  max/ min on nodes  :       7020.90       4365.23

    ORTHCH:  cpu time      0.2363: real time      0.2380
     LOOP+:  cpu time     10.6633: real time     10.8266


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8045: real time      2.8264
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9312: real time      2.9541

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.9229294E-01  (-0.2582936E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0774582 magnetization 

  free energy =  -0.179532494739E+04  energy without entropy=  -0.179532468878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0277: real time      1.0354
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4421: real time      1.4525

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1751208E-02  (-0.1948183E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0798063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.179532669860E+04  energy without entropy=  -0.179532643447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.2286: real time      1.2382
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6436: real time      1.6563

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4712561E-03  (-0.4852548E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0812243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265  0.7265

  free energy =  -0.179532716986E+04  energy without entropy=  -0.179532690408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8836: real time      0.8904
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2424: real time      1.2516

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.9096279E-05  (-0.5745440E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0812243 magnetization 

  free energy =  -0.179532717895E+04  energy without entropy=  -0.179532691345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.32717895 eV

  energy  without entropy=    -1795.32691345  energy(sigma->0) =    -1795.32704620
 
 d Force =-0.9025791E-01[-0.148E+00,-0.323E-01]  d Energy =-0.9007055E-01-0.187E-03
 d Force =-0.4166283E+00[-0.662E+00,-0.171E+00]  d Ewald  =-0.4166079E+00-0.203E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1207


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.006940    1.215299
  FORCE total and by dimension   21.049595    2.881637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.327179  see above
  kinetic energy EKIN   =        13.054829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272350 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1938: real time      0.2004
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135950.34 KBytes
  max/ min on nodes  :       7020.85       4367.28

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.6709: real time      8.7441


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7752: real time      2.7953
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.9023: real time      2.9233

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5884321E-01  (-0.2699797E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0823349 magnetization 

  free energy =  -0.179526832665E+04  energy without entropy=  -0.179526807495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2501: real time      0.2518
  RMM-DIIS:  cpu time      1.7302: real time      1.7393
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1624: real time      2.1751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1622599E-02  (-0.1809159E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0803996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.179526994925E+04  energy without entropy=  -0.179526969521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2224: real time      1.2321
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6326: real time      1.6449

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4127988E-03  (-0.4214062E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0793083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7510  0.7510

  free energy =  -0.179527036205E+04  energy without entropy=  -0.179527010671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.8759: real time      0.8827
    ORTHCH:  cpu time      0.0539: real time      0.0543
       DOS:  cpu time      0.0006: real time      0.0108
    --------------------------------------------
      LOOP:  cpu time      1.2325: real time      1.2521

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1140025E-04  (-0.5420552E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0793083 magnetization 

  free energy =  -0.179527037345E+04  energy without entropy=  -0.179527011827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5867
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.27037345 eV

  energy  without entropy=    -1795.27011827  energy(sigma->0) =    -1795.27024586
 
 d Force =-0.5700277E-01[-0.115E+00, 0.561E-03]  d Energy =-0.5680550E-01-0.197E-03
 d Force =-0.2104565E+00[-0.456E+00, 0.354E-01]  d Ewald  =-0.2104095E+00-0.470E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.909543    1.215656
  FORCE total and by dimension   21.055782    2.836994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.270373  see above
  kinetic energy EKIN   =        12.997799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272574 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2307
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135953.23 KBytes
  max/ min on nodes  :       7022.58       4368.50

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      9.2648: real time      9.3886


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7416: real time      2.7625
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8653: real time      2.8872

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2574387E-01  (-0.2521093E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0769630 magnetization 

  free energy =  -0.179524461818E+04  energy without entropy=  -0.179524435404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0301: real time      1.0383
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1549150E-02  (-0.1723437E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0793424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.179524616733E+04  energy without entropy=  -0.179524589719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2611: real time      1.2710
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6833

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3921163E-03  (-0.4018701E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0807811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7050
  0.7050  0.7050

  free energy =  -0.179524655945E+04  energy without entropy=  -0.179524629108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8644: real time      0.8720
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2223: real time      1.2323

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.1215583E-04  (-0.5032767E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0807811 magnetization 

  free energy =  -0.179524657160E+04  energy without entropy=  -0.179524630613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5868
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.24657160 eV

  energy  without entropy=    -1795.24630613  energy(sigma->0) =    -1795.24643887
 
 d Force =-0.2397797E-01[-0.819E-01, 0.340E-01]  d Energy =-0.2380185E-01-0.176E-03
 d Force =-0.8791893E-04[-0.250E+00, 0.250E+00]  d Ewald  =-0.2907797E-04-0.588E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.733853    1.212153
  FORCE total and by dimension   20.995106    2.775444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.246572  see above
  kinetic energy EKIN   =        12.973619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.272953 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1930: real time      0.2003
    FEWALD:  cpu time      0.0075: real time      0.0077

 real space projection operators:
  total allocation   :     135960.62 KBytes
  max/ min on nodes  :       7020.58       4368.42

    ORTHCH:  cpu time      0.2241: real time      0.2258
     LOOP+:  cpu time      8.5484: real time      8.6228


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9232: real time      2.9479
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0485: real time      3.0741

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3933213E-02  (-0.1954653E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0809396 magnetization 

  free energy =  -0.179525049266E+04  energy without entropy=  -0.179525020845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0440: real time      1.0521
    ORTHCH:  cpu time      0.0622: real time      0.0626
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4768

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1759291E-02  (-0.1936786E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0798355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.179525225195E+04  energy without entropy=  -0.179525196516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2537: real time      1.2648
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6635: real time      1.6772

 eigenvalue-minimisations  :  1827
 total energy-change (2. order) :-0.5127149E-03  (-0.5224103E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0790430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.179525276467E+04  energy without entropy=  -0.179525247918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      0.9743: real time      0.9825
    ORTHCH:  cpu time      0.0642: real time      0.0647
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3386: real time      1.3497

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1499707E-04  (-0.5244877E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0790430 magnetization 

  free energy =  -0.179525277966E+04  energy without entropy=  -0.179525249653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0654: real time      0.0658
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.6863: real time      0.6908
    FORCOR:  cpu time      0.1195: real time      0.1208
    FORHAR:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.25277966 eV

  energy  without entropy=    -1795.25249653  energy(sigma->0) =    -1795.25263809
 
 d Force = 0.6001093E-02[-0.530E-01, 0.650E-01]  d Energy = 0.6208061E-02-0.207E-03
 d Force = 0.2034289E+00[-0.538E-01, 0.461E+00]  d Ewald  = 0.2034959E+00-0.670E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.493858    1.205859
  FORCE total and by dimension   20.886092    2.745723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.252780  see above
  kinetic energy EKIN   =        12.979284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.273496 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2013: real time      0.2383
    FEWALD:  cpu time      0.0092: real time      0.0093

 real space projection operators:
  total allocation   :     135969.16 KBytes
  max/ min on nodes  :       7020.20       4367.79

    ORTHCH:  cpu time      0.2520: real time      0.2538
     LOOP+:  cpu time      9.0623: real time      9.1757


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.9239: real time      2.9459
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0559: real time      3.0789

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2879918E-01  (-0.2924267E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0761806 magnetization 

  free energy =  -0.179528156384E+04  energy without entropy=  -0.179528126197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2395: real time      0.2412
  RMM-DIIS:  cpu time      1.0504: real time      1.0588
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4752: real time      1.4864

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727106E-02  (-0.1910784E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0786181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.179528329095E+04  energy without entropy=  -0.179528297912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3094: real time      0.3112
  RMM-DIIS:  cpu time      1.2277: real time      1.2371
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7205: real time      1.7329

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4563995E-03  (-0.4605666E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0801024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292  0.7292

  free energy =  -0.179528374735E+04  energy without entropy=  -0.179528343789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0930
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8929: real time      0.8997
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2809: real time      1.2947

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1932870E-04  (-0.5567269E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0801024 magnetization 

  free energy =  -0.179528376668E+04  energy without entropy=  -0.179528346224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5875: real time      0.5911
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.28376668 eV

  energy  without entropy=    -1795.28346224  energy(sigma->0) =    -1795.28361446
 
 d Force = 0.3070851E-01[-0.298E-01, 0.912E-01]  d Energy = 0.3098701E-01-0.279E-03
 d Force = 0.3918308E+00[ 0.125E+00, 0.659E+00]  d Ewald  = 0.3918892E+00-0.584E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.213142    1.197376
  FORCE total and by dimension   20.739168    2.770393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.283767  see above
  kinetic energy EKIN   =        13.009565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.274202 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1889: real time      0.2031
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135978.36 KBytes
  max/ min on nodes  :       7017.90       4369.09

    ORTHCH:  cpu time      0.2251: real time      0.2266
     LOOP+:  cpu time      8.8816: real time      8.9669


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7108: real time      2.7308
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8334: real time      2.8544

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4688335E-01  (-0.2613914E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0791009 magnetization 

  free energy =  -0.179533063070E+04  energy without entropy=  -0.179533030560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0244: real time      1.0318
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656636E-02  (-0.1752658E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0787289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.6505

  free energy =  -0.179533228733E+04  energy without entropy=  -0.179533195849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2645: real time      0.2662
  RMM-DIIS:  cpu time      1.2913: real time      1.3011
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7339: real time      1.7476

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4110779E-03  (-0.4162021E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0784745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464  0.6464

  free energy =  -0.179533269841E+04  energy without entropy=  -0.179533236981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8614: real time      0.8684
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2199: real time      1.2292

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2863364E-04  (-0.5131685E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0784745 magnetization 

  free energy =  -0.179533272705E+04  energy without entropy=  -0.179533239981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5844: real time      0.5879
    FORCOR:  cpu time      0.1039: real time      0.1044
    FORHAR:  cpu time      0.0497: real time      0.0554
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.33272705 eV

  energy  without entropy=    -1795.33239981  energy(sigma->0) =    -1795.33256343
 
 d Force = 0.4875321E-01[-0.135E-01, 0.111E+00]  d Energy = 0.4896037E-01-0.207E-03
 d Force = 0.5598558E+00[ 0.282E+00, 0.838E+00]  d Ewald  = 0.5598884E+00-0.326E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0900


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.130940    1.188194
  FORCE total and by dimension   20.580128    2.758493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.332727  see above
  kinetic energy EKIN   =        13.057863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.274864 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.2149: real time      0.2232
    FEWALD:  cpu time      0.0193: real time      0.0194

 real space projection operators:
  total allocation   :     135975.44 KBytes
  max/ min on nodes  :       7017.12       4369.06

    ORTHCH:  cpu time      0.2868: real time      0.2888
     LOOP+:  cpu time      8.6884: real time      8.7705


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0282: real time      0.0283
     EDDAV:  cpu time      3.0055: real time      3.0272
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1472: real time      3.1699

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.5781944E-01  (-0.1990935E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0751893 magnetization 

  free energy =  -0.179539051785E+04  energy without entropy=  -0.179539016551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0677: real time      1.0809
    ORTHCH:  cpu time      0.0459: real time      0.1950
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.6365

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1739218E-02  (-0.1878896E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0780123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  0.6228

  free energy =  -0.179539225707E+04  energy without entropy=  -0.179539189903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5086: real time      0.5119
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.2925: real time      1.3025
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1492: real time      2.1644

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5114629E-03  (-0.5232079E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0795559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730  0.6730

  free energy =  -0.179539276853E+04  energy without entropy=  -0.179539241240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2310
  RMM-DIIS:  cpu time      0.9627: real time      0.9719
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3208: real time      1.3328

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1376960E-04  (-0.4953871E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0795559 magnetization 

  free energy =  -0.179539278230E+04  energy without entropy=  -0.179539242890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5911: real time      0.5947
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.39278230 eV

  energy  without entropy=    -1795.39242890  energy(sigma->0) =    -1795.39260560
 
 d Force = 0.5987478E-01[-0.393E-02, 0.124E+00]  d Energy = 0.6005525E-01-0.180E-03
 d Force = 0.7061044E+00[ 0.417E+00, 0.995E+00]  d Ewald  = 0.7060976E+00 0.685E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.122146    1.179358
  FORCE total and by dimension   20.427088    2.702656
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.392782  see above
  kinetic energy EKIN   =        13.117304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.275478 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.991
    WAVPRE:  cpu time      0.1939: real time      0.2009
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135979.34 KBytes
  max/ min on nodes  :       7015.01       4367.05

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      9.4428: real time      9.6758


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7317: real time      2.7533
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8556: real time      2.8781

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6255835E-01  (-0.3218523E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0792805 magnetization 

  free energy =  -0.179545532688E+04  energy without entropy=  -0.179545494430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2326: real time      0.2344
  RMM-DIIS:  cpu time      1.0278: real time      1.0354
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797849E-02  (-0.1971029E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0787576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595

  free energy =  -0.179545712473E+04  energy without entropy=  -0.179545673965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0947
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2278
  RMM-DIIS:  cpu time      1.2629: real time      1.2739
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7050: real time      1.7186

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4597215E-03  (-0.4641025E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0781467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  0.7937  0.7937

  free energy =  -0.179545758445E+04  energy without entropy=  -0.179545719970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8895: real time      0.8963
    ORTHCH:  cpu time      0.0900: real time      0.0904
       DOS:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.2824: real time      1.2919

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1567613E-04  (-0.5840907E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0781467 magnetization 

  free energy =  -0.179545760012E+04  energy without entropy=  -0.179545721685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5941: real time      0.5975
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0522: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.45760012 eV

  energy  without entropy=    -1795.45721685  energy(sigma->0) =    -1795.45740849
 
 d Force = 0.6464558E-01[-0.467E-03, 0.130E+00]  d Energy = 0.6481783E-01-0.172E-03
 d Force = 0.8327576E+00[ 0.532E+00, 0.113E+01]  d Ewald  = 0.8327147E+00 0.429E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.086190    1.171826
  FORCE total and by dimension   20.296614    2.656352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.457600  see above
  kinetic energy EKIN   =        13.181582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.276019 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1851: real time      0.2209
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135970.66 KBytes
  max/ min on nodes  :       7012.59       4366.38

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.6455: real time      8.7490


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7089: real time      2.7289
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8335: real time      2.8545

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6220489E-01  (-0.2833102E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0754565 magnetization 

  free energy =  -0.179551978934E+04  energy without entropy=  -0.179551936943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0306: real time      1.0381
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4463: real time      1.4566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1787079E-02  (-0.1935723E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0779778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.179552157642E+04  energy without entropy=  -0.179552115008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2338: real time      0.2356
  RMM-DIIS:  cpu time      1.2248: real time      1.2340
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6505

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4445503E-03  (-0.4486783E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0794223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368  0.7368

  free energy =  -0.179552202097E+04  energy without entropy=  -0.179552159588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8806: real time      0.8875
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2478

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2137914E-04  (-0.5659729E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0794223 magnetization 

  free energy =  -0.179552204235E+04  energy without entropy=  -0.179552162027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6338: real time      0.6374
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.52204235 eV

  energy  without entropy=    -1795.52162027  energy(sigma->0) =    -1795.52183131
 
 d Force = 0.6422732E-01[-0.182E-02, 0.130E+00]  d Energy = 0.6444222E-01-0.215E-03
 d Force = 0.9446793E+00[ 0.635E+00, 0.125E+01]  d Ewald  = 0.9445879E+00 0.914E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.130058    1.166037
  FORCE total and by dimension   20.196358    2.683033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.522042  see above
  kinetic energy EKIN   =        13.245525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.276517 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   338.333
 mean temperature <T/S>/<1/S>  :   338.333

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1940: real time      0.2122
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135969.15 KBytes
  max/ min on nodes  :       7009.91       4366.64

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5562: real time      8.6392


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.6896: real time      2.7098
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      0.0693: real time      0.0696
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8489: real time      2.8702

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5749857E-01  (-0.2750795E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0793947 magnetization 

  free energy =  -0.179557951953E+04  energy without entropy=  -0.179557904603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2357
  RMM-DIIS:  cpu time      1.0354: real time      1.0431
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4504: real time      1.4610

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2100154E-02  (-0.2209913E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0791039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.179558161969E+04  energy without entropy=  -0.179558114325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2342
  RMM-DIIS:  cpu time      1.2442: real time      1.2541
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6569: real time      1.6697

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.6030876E-03  (-0.6060684E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0788237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762  0.6762

  free energy =  -0.179558222278E+04  energy without entropy=  -0.179558174866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2341: real time      0.2359
  RMM-DIIS:  cpu time      0.9081: real time      0.9200
    ORTHCH:  cpu time      0.0490: real time      0.0626
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2632: real time      1.2910

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3395554E-04  (-0.6145266E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0788237 magnetization 

  free energy =  -0.179558225673E+04  energy without entropy=  -0.179558178440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5800: real time      0.5836
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.58225673 eV

  energy  without entropy=    -1795.58178440  energy(sigma->0) =    -1795.58202056
 
 d Force = 0.5996963E-01[-0.671E-02, 0.127E+00]  d Energy = 0.6021439E-01-0.245E-03
 d Force = 0.1048166E+01[ 0.730E+00, 0.137E+01]  d Ewald  = 0.1048044E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.183334    1.162203
  FORCE total and by dimension   20.129940    2.690433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.582257  see above
  kinetic energy EKIN   =        13.305306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.276951 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.1842: real time      0.2318
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135970.34 KBytes
  max/ min on nodes  :       7008.28       4370.12

    ORTHCH:  cpu time      0.2660: real time      0.2676
     LOOP+:  cpu time      8.5959: real time      8.7272


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7896: real time      2.8115
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9132: real time      2.9361

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5098170E-01  (-0.4582903E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0775948 magnetization 

  free energy =  -0.179563320448E+04  energy without entropy=  -0.179563266519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0261: real time      1.0344
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2326453E-02  (-0.2466676E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0792722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.179563553093E+04  energy without entropy=  -0.179563499104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2327
  RMM-DIIS:  cpu time      1.2230: real time      1.2328
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6330: real time      1.6478

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5801607E-03  (-0.5731854E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0803929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.179563611109E+04  energy without entropy=  -0.179563557363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2318
  RMM-DIIS:  cpu time      1.0402: real time      1.0498
    ORTHCH:  cpu time      0.0756: real time      0.0767
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4166: real time      1.4300

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4515497E-04  (-0.7553545E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0803929 magnetization 

  free energy =  -0.179563615625E+04  energy without entropy=  -0.179563561954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0820: real time      0.0828
    FORLOC:  cpu time      0.0577: real time      0.0580
    FORNL :  cpu time      0.8947: real time      0.9041
    FORCOR:  cpu time      0.1424: real time      0.1433
    FORHAR:  cpu time      0.0714: real time      0.0723
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.63615625 eV

  energy  without entropy=    -1795.63561954  energy(sigma->0) =    -1795.63588789
 
 d Force = 0.5359668E-01[-0.131E-01, 0.120E+00]  d Energy = 0.5389952E-01-0.303E-03
 d Force = 0.1150065E+01[ 0.825E+00, 0.148E+01]  d Ewald  = 0.1149920E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0983


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.230594    1.160097
  FORCE total and by dimension   20.093461    2.894390
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.636156  see above
  kinetic energy EKIN   =        13.358797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.277359 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2479: real time      0.2586
    FEWALD:  cpu time      0.0101: real time      0.0102

 real space projection operators:
  total allocation   :     135966.48 KBytes
  max/ min on nodes  :       7007.32       4368.27

    ORTHCH:  cpu time      0.3309: real time      0.3343
     LOOP+:  cpu time      9.3657: real time      9.4815


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0731
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time      3.9862: real time      4.0288
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0814: real time      0.0826
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.1614: real time      4.2063

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4403877E-01  (-0.2758964E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0810897 magnetization 

  free energy =  -0.179568014986E+04  energy without entropy=  -0.179567952514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0942
    SETDIJ:  cpu time      0.0166: real time      0.0167
    EDDIAG:  cpu time      0.3411: real time      0.3450
  RMM-DIIS:  cpu time      1.5173: real time      1.5337
    ORTHCH:  cpu time      0.0779: real time      0.0785
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0828: real time      0.0837
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1275: real time      2.1542

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2169332E-02  (-0.2274066E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0809332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.179568231919E+04  energy without entropy=  -0.179568169112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0714
    SETDIJ:  cpu time      0.0161: real time      0.0162
    EDDIAG:  cpu time      0.3255: real time      0.3288
  RMM-DIIS:  cpu time      1.8167: real time      1.8373
    ORTHCH:  cpu time      0.0763: real time      0.0768
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0820: real time      0.0828
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.3901: real time      2.4161

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.6270780E-03  (-0.6260147E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0806642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496  0.6496

  free energy =  -0.179568294627E+04  energy without entropy=  -0.179568231885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0726
    SETDIJ:  cpu time      0.0167: real time      0.0167
    EDDIAG:  cpu time      0.3373: real time      0.3413
  RMM-DIIS:  cpu time      1.2706: real time      1.2827
    ORTHCH:  cpu time      0.0721: real time      0.0728
       DOS:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time      1.7766: real time      1.7947

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.4152281E-04  (-0.6444432E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0806642 magnetization 

  free energy =  -0.179568298780E+04  energy without entropy=  -0.179568236168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0752: real time      0.0758
    FORLOC:  cpu time      0.0533: real time      0.0536
    FORNL :  cpu time      0.8200: real time      0.8275
    FORCOR:  cpu time      0.1413: real time      0.1424
    FORHAR:  cpu time      0.0720: real time      0.0725
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68298780 eV

  energy  without entropy=    -1795.68236168  energy(sigma->0) =    -1795.68267474
 
 d Force = 0.4653671E-01[-0.200E-01, 0.113E+00]  d Energy = 0.4683155E-01-0.295E-03
 d Force = 0.1256220E+01[ 0.926E+00, 0.159E+01]  d Ewald  = 0.1256074E+01 0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0974


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.387707    1.159212
  FORCE total and by dimension   20.078140    3.133408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.682988  see above
  kinetic energy EKIN   =        13.405291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.277696 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.2523: real time      0.2605
    FEWALD:  cpu time      0.0096: real time      0.0098

 real space projection operators:
  total allocation   :     135964.37 KBytes
  max/ min on nodes  :       7005.91       4368.95

    ORTHCH:  cpu time      0.3361: real time      0.3396
     LOOP+:  cpu time     12.3443: real time     12.4885


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0727
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time      3.8712: real time      3.9087
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0673: real time      0.0678
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0311: real time      4.0700

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3714590E-01  (-0.3613591E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0805683 magnetization 

  free energy =  -0.179572009217E+04  energy without entropy=  -0.179571933861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2755: real time      0.2779
  RMM-DIIS:  cpu time      1.1471: real time      1.1553
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0623: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2137794E-02  (-0.2262308E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0820246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179572222997E+04  energy without entropy=  -0.179572148439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2600: real time      0.2618
  RMM-DIIS:  cpu time      1.3329: real time      1.3700
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7893: real time      1.8296

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5422391E-03  (-0.5386938E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0828782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7051  0.7051

  free energy =  -0.179572277221E+04  energy without entropy=  -0.179572202424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0967
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2506: real time      0.2523
  RMM-DIIS:  cpu time      0.9344: real time      0.9416
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3539: real time      1.3639

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3615722E-04  (-0.6615269E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0828782 magnetization 

  free energy =  -0.179572280837E+04  energy without entropy=  -0.179572205581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0405: real time      0.0407
    FORNL :  cpu time      0.6158: real time      0.6196
    FORCOR:  cpu time      0.1071: real time      0.1075
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.72280837 eV

  energy  without entropy=    -1795.72205581  energy(sigma->0) =    -1795.72243209
 
 d Force = 0.3947206E-01[-0.268E-01, 0.106E+00]  d Energy = 0.3982057E-01-0.349E-03
 d Force = 0.1371276E+01[ 0.104E+01, 0.171E+01]  d Ewald  = 0.1371143E+01 0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1203


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.603390    1.158887
  FORCE total and by dimension   20.072517    3.325983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.722808  see above
  kinetic energy EKIN   =        13.444759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.278050 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1883: real time      0.2228
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135959.73 KBytes
  max/ min on nodes  :       7004.74       4367.47

    ORTHCH:  cpu time      0.2305: real time      0.2331
     LOOP+:  cpu time     10.2290: real time     10.3936


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8285: real time      2.8505
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9556: real time      2.9786

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3105345E-01  (-0.2559971E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0849000 magnetization 

  free energy =  -0.179575382565E+04  energy without entropy=  -0.179575288738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0237: real time      1.0313
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797904E-02  (-0.1914590E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0845508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.179575562356E+04  energy without entropy=  -0.179575469394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      1.2313: real time      1.2408
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6423: real time      1.6546

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4831417E-03  (-0.4843493E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0841817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158  0.7158

  free energy =  -0.179575610670E+04  energy without entropy=  -0.179575517388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0902
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4353: real time      0.4421
  RMM-DIIS:  cpu time      0.8715: real time      0.8782
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4802

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2743202E-04  (-0.5400665E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0841817 magnetization 

  free energy =  -0.179575613413E+04  energy without entropy=  -0.179575519789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75613413 eV

  energy  without entropy=    -1795.75519789  energy(sigma->0) =    -1795.75566601
 
 d Force = 0.3292246E-01[-0.330E-01, 0.989E-01]  d Energy = 0.3332577E-01-0.403E-03
 d Force = 0.1497835E+01[ 0.116E+01, 0.184E+01]  d Ewald  = 0.1497729E+01 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.757858    1.158377
  FORCE total and by dimension   20.063671    3.462323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.756134  see above
  kinetic energy EKIN   =        13.477685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.278449 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1928: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135957.39 KBytes
  max/ min on nodes  :       7001.59       4364.66

    ORTHCH:  cpu time      0.2810: real time      0.2825
     LOOP+:  cpu time      8.9088: real time      8.9867


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7838: real time      2.8035
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9083: real time      2.9290

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2452756E-01  (-0.3051385E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0852958 magnetization 

  free energy =  -0.179578063426E+04  energy without entropy=  -0.179577943203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0259: real time      1.0344
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2073018E-02  (-0.2194941E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0865567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.179578270728E+04  energy without entropy=  -0.179578152923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2356: real time      1.2452
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6447: real time      1.6568

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.5716253E-03  (-0.5703349E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0874729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877  0.6877

  free energy =  -0.179578327891E+04  energy without entropy=  -0.179578209684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8648: real time      0.8713
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2197: real time      1.2284

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3399604E-04  (-0.6148041E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0874729 magnetization 

  free energy =  -0.179578331290E+04  energy without entropy=  -0.179578212062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5783: real time      0.5816
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.78331290 eV

  energy  without entropy=    -1795.78212062  energy(sigma->0) =    -1795.78271676
 
 d Force = 0.2675177E-01[-0.392E-01, 0.927E-01]  d Energy = 0.2717877E-01-0.427E-03
 d Force = 0.1636566E+01[ 0.130E+01, 0.198E+01]  d Ewald  = 0.1636503E+01 0.631E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.841485    1.157117
  FORCE total and by dimension   20.041856    3.533540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.783313  see above
  kinetic energy EKIN   =        13.504432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.278881 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1926: real time      0.1995
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135955.86 KBytes
  max/ min on nodes  :       7002.56       4362.95

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5497: real time      8.6223


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8270: real time      2.8472
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9504: real time      2.9715

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1851916E-01  (-0.3273846E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0903401 magnetization 

  free energy =  -0.179580179807E+04  energy without entropy=  -0.179580024214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2305
  RMM-DIIS:  cpu time      1.0378: real time      1.0458
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0214: real time      0.0215
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4771

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029753E-02  (-0.2119147E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0899658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.6505

  free energy =  -0.179580382782E+04  energy without entropy=  -0.179580229566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2563: real time      0.2581
  RMM-DIIS:  cpu time      1.2225: real time      1.2338
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6608: real time      1.6750

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5225276E-03  (-0.5154748E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0896036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852  0.6852

  free energy =  -0.179580435035E+04  energy without entropy=  -0.179580281519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8578: real time      0.8645
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2137: real time      1.2227

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4079611E-04  (-0.6032322E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0896036 magnetization 

  free energy =  -0.179580439115E+04  energy without entropy=  -0.179580284902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5873
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0620: real time      0.0640
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.80439115 eV

  energy  without entropy=    -1795.80284902  energy(sigma->0) =    -1795.80362008
 
 d Force = 0.2065169E-01[-0.452E-01, 0.865E-01]  d Energy = 0.2107824E-01-0.427E-03
 d Force = 0.1786699E+01[ 0.144E+01, 0.213E+01]  d Ewald  = 0.1786684E+01 0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0985


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.848958    1.154903
  FORCE total and by dimension   20.003514    3.535454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.804391  see above
  kinetic energy EKIN   =        13.525061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.279330 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1834: real time      0.2450
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135965.62 KBytes
  max/ min on nodes  :       7003.57       4363.12

    ORTHCH:  cpu time      0.2229: real time      0.2245
     LOOP+:  cpu time      8.6604: real time      8.7921


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.0363: real time      3.0584
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0653: real time      0.0658
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1787: real time      3.2019

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1190119E-01  (-0.2957583E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0918009 magnetization 

  free energy =  -0.179581625154E+04  energy without entropy=  -0.179581423263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0866
    SETDIJ:  cpu time      0.0255: real time      0.0256
    EDDIAG:  cpu time      0.2985: real time      0.3021
  RMM-DIIS:  cpu time      1.1490: real time      1.1570
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0620: real time      0.0624
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6827: real time      1.6961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2018751E-02  (-0.2130918E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0929717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.179581827029E+04  energy without entropy=  -0.179581629230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2527: real time      0.2543
  RMM-DIIS:  cpu time      1.3089: real time      1.3187
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7551: real time      1.7677

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5287661E-03  (-0.5250897E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0937227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568  0.6568

  free energy =  -0.179581879906E+04  energy without entropy=  -0.179581680787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2436: real time      0.2452
  RMM-DIIS:  cpu time      0.8931: real time      0.9004
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2693: real time      1.2791

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3715385E-04  (-0.5928281E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0937227 magnetization 

  free energy =  -0.179581883621E+04  energy without entropy=  -0.179581683350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.6044: real time      0.6081
    FORCOR:  cpu time      0.1044: real time      0.1047
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.81883621 eV

  energy  without entropy=    -1795.81683350  energy(sigma->0) =    -1795.81783486
 
 d Force = 0.1406693E-01[-0.522E-01, 0.803E-01]  d Energy = 0.1444507E-01-0.378E-03
 d Force = 0.1946692E+01[ 0.160E+01, 0.229E+01]  d Ewald  = 0.1946723E+01-0.307E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.775683    1.151737
  FORCE total and by dimension   19.948676    3.463595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.818836  see above
  kinetic energy EKIN   =        13.539091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.279745 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1862: real time      0.2337
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135955.48 KBytes
  max/ min on nodes  :       7004.93       4361.90

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      9.2590: real time      9.3779


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7510: real time      2.7706
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8754: real time      2.8959

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4044930E-02  (-0.3235815E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0979101 magnetization 

  free energy =  -0.179582284399E+04  energy without entropy=  -0.179582023728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0679
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2726: real time      0.2744
  RMM-DIIS:  cpu time      1.0778: real time      1.0869
    ORTHCH:  cpu time      0.0734: real time      0.0744
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0839: real time      0.0847
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5919: real time      1.6054

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2298117E-02  (-0.2400823E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0975142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.179582514210E+04  energy without entropy=  -0.179582255708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0716
    SETDIJ:  cpu time      0.0164: real time      0.0165
    EDDIAG:  cpu time      0.3249: real time      0.3285
  RMM-DIIS:  cpu time      1.7390: real time      1.7591
    ORTHCH:  cpu time      0.0758: real time      0.0765
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0804: real time      0.0814
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3098: real time      2.3362

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5981323E-03  (-0.5912993E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0970937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687  0.6687

  free energy =  -0.179582574024E+04  energy without entropy=  -0.179582314144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0921
    SETDIJ:  cpu time      0.0165: real time      0.0166
    EDDIAG:  cpu time      0.3339: real time      0.3377
  RMM-DIIS:  cpu time      1.2042: real time      1.2166
    ORTHCH:  cpu time      0.0743: real time      0.0749
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7390

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4931202E-04  (-0.7216965E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0970937 magnetization 

  free energy =  -0.179582578955E+04  energy without entropy=  -0.179582318435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0784: real time      0.0794
    FORLOC:  cpu time      0.0550: real time      0.0552
    FORNL :  cpu time      0.8070: real time      0.8135
    FORCOR:  cpu time      0.1342: real time      0.1352
    FORHAR:  cpu time      0.0688: real time      0.0690
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82578955 eV

  energy  without entropy=    -1795.82318435  energy(sigma->0) =    -1795.82448695
 
 d Force = 0.6412796E-02[-0.602E-01, 0.730E-01]  d Energy = 0.6953337E-02-0.541E-03
 d Force = 0.2114847E+01[ 0.177E+01, 0.246E+01]  d Ewald  = 0.2114921E+01-0.744E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0949: real time      0.0958


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.631936    1.147853
  FORCE total and by dimension   19.881390    3.328704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.825790  see above
  kinetic energy EKIN   =        13.545464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.280326 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2370: real time      0.2461
    FEWALD:  cpu time      0.0094: real time      0.0095

 real space projection operators:
  total allocation   :     135957.52 KBytes
  max/ min on nodes  :       7006.62       4358.21

    ORTHCH:  cpu time      0.2998: real time      0.3028
     LOOP+:  cpu time     10.2957: real time     10.4375


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0684
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time      3.6173: real time      3.6489
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0673: real time      0.0682
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7702: real time      3.8035

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4634857E-02  (-0.2800196E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1000579 magnetization 

  free energy =  -0.179582110538E+04  energy without entropy=  -0.179581773268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0671
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.2929: real time      0.2954
  RMM-DIIS:  cpu time      1.3080: real time      1.3212
    ORTHCH:  cpu time      0.0727: real time      0.0732
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.0947: real time      0.0958
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8629: real time      1.8817

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2151116E-02  (-0.2289129E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1013371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171

  free energy =  -0.179582325650E+04  energy without entropy=  -0.179581994164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0699
    SETDIJ:  cpu time      0.0163: real time      0.0164
    EDDIAG:  cpu time      0.3118: real time      0.3151
  RMM-DIIS:  cpu time      1.6152: real time      1.6322
    ORTHCH:  cpu time      0.0723: real time      0.0729
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0752: real time      0.0762
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1627: real time      2.1853

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.6091528E-03  (-0.6053969E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1022615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  0.7143  0.7143

  free energy =  -0.179582386565E+04  energy without entropy=  -0.179582052491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0686
    SETDIJ:  cpu time      0.0164: real time      0.0165
    EDDIAG:  cpu time      0.3107: real time      0.3139
  RMM-DIIS:  cpu time      1.1214: real time      1.1336
    ORTHCH:  cpu time      0.0692: real time      0.0697
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5866: real time      1.6031

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3476512E-04  (-0.6627514E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1022615 magnetization 

  free energy =  -0.179582390041E+04  energy without entropy=  -0.179582055288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0838: real time      0.0843
    FORLOC:  cpu time      0.0728: real time      0.0738
    FORNL :  cpu time      0.7353: real time      0.7475
    FORCOR:  cpu time      0.1227: real time      0.1234
    FORHAR:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82390041 eV

  energy  without entropy=    -1795.82055288  energy(sigma->0) =    -1795.82222665
 
 d Force =-0.2454361E-02[-0.696E-01, 0.647E-01]  d Energy =-0.1889135E-02-0.565E-03
 d Force = 0.2290115E+01[ 0.194E+01, 0.264E+01]  d Ewald  = 0.2290220E+01-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.418891    1.143884
  FORCE total and by dimension   19.812659    3.130616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.823900  see above
  kinetic energy EKIN   =        13.542988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.280913 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   348.389
 mean temperature <T/S>/<1/S>  :   348.389

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2178: real time      0.2630
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135960.03 KBytes
  max/ min on nodes  :       7006.94       4357.87

    ORTHCH:  cpu time      0.2567: real time      0.2582
     LOOP+:  cpu time     11.0506: real time     11.2087


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0641
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time      3.1572: real time      3.1869
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2937: real time      3.3243

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1433713E-01  (-0.3131679E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1074270 magnetization 

  free energy =  -0.179580952851E+04  energy without entropy=  -0.179580530609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0917
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2464: real time      0.2481
  RMM-DIIS:  cpu time      1.0626: real time      1.0699
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0548: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5280: real time      1.5387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962207E-02  (-0.2086929E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1070224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.179581149072E+04  energy without entropy=  -0.179580727202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2349: real time      0.2363
  RMM-DIIS:  cpu time      1.2556: real time      1.2657
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0637: real time      0.0641
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6901: real time      1.7030

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4894276E-03  (-0.4865359E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1066028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.7329  0.7329

  free energy =  -0.179581198015E+04  energy without entropy=  -0.179580775653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0645
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2937: real time      0.2963
  RMM-DIIS:  cpu time      1.0904: real time      1.1009
    ORTHCH:  cpu time      0.0723: real time      0.0728
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5508

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3064956E-04  (-0.6033360E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1066028 magnetization 

  free energy =  -0.179581201080E+04  energy without entropy=  -0.179580776162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0783: real time      0.0791
    FORLOC:  cpu time      0.0549: real time      0.0551
    FORNL :  cpu time      0.8735: real time      0.8803
    FORCOR:  cpu time      0.1347: real time      0.1353
    FORHAR:  cpu time      0.0703: real time      0.0706
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.81201080 eV

  energy  without entropy=    -1795.80776162  energy(sigma->0) =    -1795.80988621
 
 d Force =-0.1237211E-01[-0.799E-01, 0.551E-01]  d Energy =-0.1188962E-01-0.482E-03
 d Force = 0.2472072E+01[ 0.212E+01, 0.282E+01]  d Ewald  = 0.2472195E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.1025


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.194321    1.140463
  FORCE total and by dimension   19.753394    2.883955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.812011  see above
  kinetic energy EKIN   =        13.530637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.281374 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2201: real time      0.2569
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135962.14 KBytes
  max/ min on nodes  :       7005.38       4353.77

    ORTHCH:  cpu time      0.2813: real time      0.2831
     LOOP+:  cpu time      9.8914: real time     10.0213


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time      3.7047: real time      3.7348
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.0800: real time      0.0805
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8725: real time      3.9039

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2425359E-01  (-0.2006948E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1115386 magnetization 

  free energy =  -0.179578772655E+04  energy without entropy=  -0.179578246537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0981
    SETDIJ:  cpu time      0.0172: real time      0.0172
    EDDIAG:  cpu time      0.3213: real time      0.3238
  RMM-DIIS:  cpu time      1.4094: real time      1.4221
    ORTHCH:  cpu time      0.0711: real time      0.0716
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0803: real time      0.0808
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0012: real time      2.0186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674913E-02  (-0.1767233E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1121028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.179578940147E+04  energy without entropy=  -0.179578425938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0708
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.3153: real time      0.3180
  RMM-DIIS:  cpu time      1.6857: real time      1.7004
    ORTHCH:  cpu time      0.0716: real time      0.0721
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0800: real time      0.0808
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2428: real time      2.2633

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4244604E-03  (-0.4241288E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1129036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746  0.6746

  free energy =  -0.179578982593E+04  energy without entropy=  -0.179578457477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0707
    SETDIJ:  cpu time      0.0165: real time      0.0166
    EDDIAG:  cpu time      0.3158: real time      0.3190
  RMM-DIIS:  cpu time      1.1506: real time      1.1602
    ORTHCH:  cpu time      0.0705: real time      0.0713
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6419

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2927727E-04  (-0.4838345E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1129036 magnetization 

  free energy =  -0.179578985520E+04  energy without entropy=  -0.179578467452E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0792: real time      0.0797
    FORLOC:  cpu time      0.0559: real time      0.0561
    FORNL :  cpu time      0.8146: real time      0.8210
    FORCOR:  cpu time      0.1346: real time      0.1353
    FORHAR:  cpu time      0.0696: real time      0.0702
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.78985520 eV

  energy  without entropy=    -1795.78467452  energy(sigma->0) =    -1795.78726486
 
 d Force =-0.2266667E-01[-0.904E-01, 0.451E-01]  d Energy =-0.2215559E-01-0.511E-03
 d Force = 0.2661480E+01[ 0.231E+01, 0.301E+01]  d Ewald  = 0.2661610E+01-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0964


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.210785    1.137994
  FORCE total and by dimension   19.710633    2.803114
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.789855  see above
  kinetic energy EKIN   =        13.508054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.281801 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2316: real time      0.2552
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135961.02 KBytes
  max/ min on nodes  :       7006.45       4352.36

    ORTHCH:  cpu time      0.3080: real time      0.3101
     LOOP+:  cpu time     11.5686: real time     11.6963


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0698
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time      3.8132: real time      3.8460
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0775: real time      0.0784
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9818: real time      4.0166

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3435504E-01  (-0.2296844E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1192938 magnetization 

  free energy =  -0.179575547088E+04  energy without entropy=  -0.179574919211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0708
    SETDIJ:  cpu time      0.0179: real time      0.0180
    EDDIAG:  cpu time      0.3097: real time      0.3125
  RMM-DIIS:  cpu time      1.3747: real time      1.3868
    ORTHCH:  cpu time      0.0710: real time      0.0715
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0792: real time      0.0797
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9284: real time      1.9449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1961379E-02  (-0.2058815E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1189428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.179575743226E+04  energy without entropy=  -0.179575102696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0689
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.3103: real time      0.3127
  RMM-DIIS:  cpu time      1.6919: real time      1.7069
    ORTHCH:  cpu time      0.0701: real time      0.0705
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0767: real time      0.0775
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2373: real time      2.2571

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5282249E-03  (-0.5283894E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1180013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  0.6203  0.6203

  free energy =  -0.179575796049E+04  energy without entropy=  -0.179575170558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0687
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.3315: real time      0.3342
  RMM-DIIS:  cpu time      1.1303: real time      1.1402
    ORTHCH:  cpu time      0.0722: real time      0.0727
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6354

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3784787E-04  (-0.5650490E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1180013 magnetization 

  free energy =  -0.179575799834E+04  energy without entropy=  -0.179575158927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0783: real time      0.0788
    FORLOC:  cpu time      0.0543: real time      0.0548
    FORNL :  cpu time      0.8228: real time      0.8296
    FORCOR:  cpu time      0.1334: real time      0.1341
    FORHAR:  cpu time      0.0679: real time      0.0686
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75799834 eV

  energy  without entropy=    -1795.75158927  energy(sigma->0) =    -1795.75479380
 
 d Force =-0.3232826E-01[-0.999E-01, 0.352E-01]  d Energy =-0.3185687E-01-0.471E-03
 d Force = 0.2859757E+01[ 0.252E+01, 0.320E+01]  d Ewald  = 0.2859885E+01-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.217099    1.137032
  FORCE total and by dimension   19.693965    2.813886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.757998  see above
  kinetic energy EKIN   =        13.475885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282113 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2450: real time      0.2836
    FEWALD:  cpu time      0.0089: real time      0.0090

 real space projection operators:
  total allocation   :     135956.75 KBytes
  max/ min on nodes  :       7004.94       4349.34

    ORTHCH:  cpu time      0.2946: real time      0.2969
     LOOP+:  cpu time     11.5936: real time     11.7330


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0696
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time      3.6911: real time      3.7254
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0756: real time      0.0764
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8589: real time      3.8951

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4208344E-01  (-0.3466829E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1232967 magnetization 

  free energy =  -0.179571587705E+04  energy without entropy=  -0.179570860752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0682
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.3005: real time      0.3036
  RMM-DIIS:  cpu time      1.2863: real time      1.2979
    ORTHCH:  cpu time      0.0676: real time      0.0685
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0753: real time      0.0758
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8172: real time      1.8340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2096698E-02  (-0.2182545E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1251031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.179571797374E+04  energy without entropy=  -0.179571029446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0688
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.2978: real time      0.3006
  RMM-DIIS:  cpu time      1.5435: real time      1.5578
    ORTHCH:  cpu time      0.0664: real time      0.0668
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0748: real time      0.0754
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0720: real time      2.0909

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4983313E-03  (-0.4956441E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1245167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5206
  0.5206  0.5206

  free energy =  -0.179571847208E+04  energy without entropy=  -0.179571114294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0770
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.3312: real time      0.3342
  RMM-DIIS:  cpu time      1.0990: real time      1.1094
    ORTHCH:  cpu time      0.0693: real time      0.0697
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5953: real time      1.6104

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.4805146E-04  (-0.6060246E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1245167 magnetization 

  free energy =  -0.179571852013E+04  energy without entropy=  -0.179571091815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0758: real time      0.0766
    FORLOC:  cpu time      0.0526: real time      0.0528
    FORNL :  cpu time      0.7525: real time      0.7586
    FORCOR:  cpu time      0.1300: real time      0.1308
    FORHAR:  cpu time      0.0671: real time      0.0674
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.71852013 eV

  energy  without entropy=    -1795.71091815  energy(sigma->0) =    -1795.71471914
 
 d Force =-0.3995481E-01[-0.107E+00, 0.270E-01]  d Energy =-0.3947821E-01-0.477E-03
 d Force = 0.3069128E+01[ 0.273E+01, 0.341E+01]  d Ewald  = 0.3069247E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.1059


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.215270    1.137900
  FORCE total and by dimension   19.709002    2.819551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.718520  see above
  kinetic energy EKIN   =        13.436170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282350 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2177: real time      0.2619
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135959.02 KBytes
  max/ min on nodes  :       7003.86       4347.83

    ORTHCH:  cpu time      0.2847: real time      0.2870
     LOOP+:  cpu time     11.0514: real time     11.2139


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0682
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time      3.4785: real time      3.5108
       DOS:  cpu time      0.0041: real time      0.0043
    CHARGE:  cpu time      0.0732: real time      0.0739
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.6407: real time      3.6748

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4618531E-01  (-0.2992593E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1323844 magnetization 

  free energy =  -0.179567228676E+04  energy without entropy=  -0.179566356999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0945
    SETDIJ:  cpu time      0.0158: real time      0.0159
    EDDIAG:  cpu time      0.2869: real time      0.2898
  RMM-DIIS:  cpu time      1.2389: real time      1.2501
    ORTHCH:  cpu time      0.0666: real time      0.0671
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0718: real time      0.0726
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7741: real time      1.7952

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1960910E-02  (-0.2110136E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1311029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.179567424767E+04  energy without entropy=  -0.179566561482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.3109: real time      0.3135
  RMM-DIIS:  cpu time      1.4712: real time      1.4848
    ORTHCH:  cpu time      0.0665: real time      0.0674
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0704: real time      0.0708
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0058: real time      2.0241

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4858860E-03  (-0.4885333E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1307188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292  0.7292

  free energy =  -0.179567473356E+04  energy without entropy=  -0.179566600928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0669
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2797: real time      0.2822
  RMM-DIIS:  cpu time      1.0602: real time      1.0697
    ORTHCH:  cpu time      0.0650: real time      0.0653
       DOS:  cpu time      0.0040: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5037

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2492005E-04  (-0.6212745E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1307188 magnetization 

  free energy =  -0.179567475848E+04  energy without entropy=  -0.179566619328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0707: real time      0.0712
    FORLOC:  cpu time      0.0501: real time      0.0503
    FORNL :  cpu time      0.7300: real time      0.7356
    FORCOR:  cpu time      0.1239: real time      0.1245
    FORHAR:  cpu time      0.0638: real time      0.0643
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.67475848 eV

  energy  without entropy=    -1795.66619328  energy(sigma->0) =    -1795.67047588
 
 d Force =-0.4410879E-01[-0.110E+00, 0.219E-01]  d Energy =-0.4376165E-01-0.347E-03
 d Force = 0.3290944E+01[ 0.296E+01, 0.363E+01]  d Ewald  = 0.3291043E+01-0.986E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1090


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.207455    1.140358
  FORCE total and by dimension   19.751586    2.822713
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.674758  see above
  kinetic energy EKIN   =        13.392367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282391 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2244: real time      0.2338
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135963.33 KBytes
  max/ min on nodes  :       7002.95       4343.91

    ORTHCH:  cpu time      0.2746: real time      0.2766
     LOOP+:  cpu time     10.5913: real time     10.7282


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time      3.4056: real time      3.4367
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      0.0701: real time      0.0705
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.5636: real time      3.5957

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4568951E-01  (-0.2998506E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1356709 magnetization 

  free energy =  -0.179562904405E+04  energy without entropy=  -0.179561930101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0666
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.2810: real time      0.2836
  RMM-DIIS:  cpu time      1.2121: real time      1.2225
    ORTHCH:  cpu time      0.0648: real time      0.0651
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0701: real time      0.0708
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7140: real time      1.7287

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2027787E-02  (-0.2183696E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1383824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.179563107183E+04  energy without entropy=  -0.179562068187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0664
    SETDIJ:  cpu time      0.0150: real time      0.0151
    EDDIAG:  cpu time      0.2750: real time      0.2771
  RMM-DIIS:  cpu time      1.5764: real time      1.5910
    ORTHCH:  cpu time      0.0643: real time      0.0650
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0693: real time      0.0697
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0709: real time      2.0894

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5281166E-03  (-0.5286368E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1367389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4766
  0.4766  0.4766

  free energy =  -0.179563159995E+04  energy without entropy=  -0.179562205806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0661
    SETDIJ:  cpu time      0.0348: real time      0.0352
    EDDIAG:  cpu time      0.2746: real time      0.2768
  RMM-DIIS:  cpu time      1.0172: real time      1.0262
    ORTHCH:  cpu time      0.0627: real time      0.0630
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4714

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3760929E-04  (-0.6011515E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1367389 magnetization 

  free energy =  -0.179563163756E+04  energy without entropy=  -0.179562149499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0705: real time      0.0709
    FORLOC:  cpu time      0.0497: real time      0.0499
    FORNL :  cpu time      0.7120: real time      0.7175
    FORCOR:  cpu time      0.1241: real time      0.1249
    FORHAR:  cpu time      0.0635: real time      0.0638
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.63163756 eV

  energy  without entropy=    -1795.62149499  energy(sigma->0) =    -1795.62656628
 
 d Force =-0.4352222E-01[-0.108E+00, 0.211E-01]  d Energy =-0.4312092E-01-0.401E-03
 d Force = 0.3524834E+01[ 0.320E+01, 0.385E+01]  d Ewald  = 0.3524918E+01-0.833E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.1081


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.186725    1.143935
  FORCE total and by dimension   19.813543    2.814361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.631638  see above
  kinetic energy EKIN   =        13.349190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282447 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2111: real time      0.2546
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135957.58 KBytes
  max/ min on nodes  :       7003.24       4342.20

    ORTHCH:  cpu time      0.2654: real time      0.2698
     LOOP+:  cpu time     10.4723: real time     10.6321


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0639
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time      3.1997: real time      3.2280
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0667: real time      0.0671
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.3493: real time      3.3789

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3965827E-01  (-0.3362159E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1457801 magnetization 

  free energy =  -0.179559194168E+04  energy without entropy=  -0.179558051446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0641
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2747: real time      0.2772
  RMM-DIIS:  cpu time      1.1929: real time      1.2030
    ORTHCH:  cpu time      0.0624: real time      0.0628
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0678: real time      0.0684
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6802: real time      1.6946

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2028391E-02  (-0.2161846E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1434103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.179559397007E+04  energy without entropy=  -0.179558295947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0648
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.3246: real time      0.3275
  RMM-DIIS:  cpu time      1.4201: real time      1.4325
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0664: real time      0.0668
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9561: real time      1.9728

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5138581E-03  (-0.5151544E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1445220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4925
  0.4925  0.4925

  free energy =  -0.179559448393E+04  energy without entropy=  -0.179558280872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0648
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2703: real time      0.2724
  RMM-DIIS:  cpu time      0.9931: real time      1.0016
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4059: real time      1.4177

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4077303E-04  (-0.5970865E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1445220 magnetization 

  free energy =  -0.179559452470E+04  energy without entropy=  -0.179558339789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0677: real time      0.0681
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.6994: real time      0.7044
    FORCOR:  cpu time      0.1191: real time      0.1195
    FORHAR:  cpu time      0.0606: real time      0.0611
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.59452470 eV

  energy  without entropy=    -1795.58339789  energy(sigma->0) =    -1795.58896129
 
 d Force =-0.3740195E-01[-0.101E+00, 0.258E-01]  d Energy =-0.3711286E-01-0.289E-03
 d Force = 0.3769378E+01[ 0.345E+01, 0.409E+01]  d Ewald  = 0.3769438E+01-0.606E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.332886    1.148031
  FORCE total and by dimension   19.884481    2.808315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.594525  see above
  kinetic energy EKIN   =        13.312142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282383 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2056: real time      0.2512
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135944.82 KBytes
  max/ min on nodes  :       7000.73       4340.66

    ORTHCH:  cpu time      0.2620: real time      0.2641
     LOOP+:  cpu time      9.9937: real time     10.1245


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0654
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      3.1085: real time      3.1363
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0651: real time      0.0654
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2571: real time      3.2861

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2765131E-01  (-0.4224202E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1486186 magnetization 

  free energy =  -0.179556683262E+04  energy without entropy=  -0.179555401677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0645
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2660: real time      0.2683
  RMM-DIIS:  cpu time      1.1628: real time      1.1727
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0659: real time      0.0663
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2168904E-02  (-0.2380666E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1526125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.179556900152E+04  energy without entropy=  -0.179555518708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0638
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2689: real time      0.2710
  RMM-DIIS:  cpu time      1.3845: real time      1.3965
    ORTHCH:  cpu time      0.0628: real time      0.0635
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0650: real time      0.0654
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8604: real time      1.8766

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5343516E-03  (-0.5379751E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1482865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  0.5065  0.3181

  free energy =  -0.179556953587E+04  energy without entropy=  -0.179555755074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2636: real time      0.2659
  RMM-DIIS:  cpu time      1.0016: real time      1.0105
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.4067: real time      1.4189

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.1803077E-04  (-0.6827744E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1482865 magnetization 

  free energy =  -0.179556955390E+04  energy without entropy=  -0.179555653454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0652: real time      0.0655
    FORLOC:  cpu time      0.0503: real time      0.0507
    FORNL :  cpu time      0.6839: real time      0.6889
    FORCOR:  cpu time      0.1176: real time      0.1183
    FORHAR:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.56955390 eV

  energy  without entropy=    -1795.55653454  energy(sigma->0) =    -1795.56304422
 
 d Force =-0.2522104E-01[-0.867E-01, 0.362E-01]  d Energy =-0.2497079E-01-0.250E-03
 d Force = 0.4019366E+01[ 0.370E+01, 0.434E+01]  d Ewald  = 0.4019409E+01-0.431E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0955


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.502230    1.151735
  FORCE total and by dimension   19.948628    2.793938
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.569554  see above
  kinetic energy EKIN   =        13.287244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282310 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2014: real time      0.2321
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135941.62 KBytes
  max/ min on nodes  :       7000.91       4339.67

    ORTHCH:  cpu time      0.2569: real time      0.2589
     LOOP+:  cpu time      9.7149: real time      9.8414


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0652
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time      3.1079: real time      3.1342
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0636: real time      0.0639
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2556: real time      3.2830

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1023077E-01  (-0.3995733E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1588166 magnetization 

  free energy =  -0.179555930510E+04  energy without entropy=  -0.179554447990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0637
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2641: real time      0.2662
  RMM-DIIS:  cpu time      1.1489: real time      1.1590
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0640: real time      0.0646
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6314

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2348864E-02  (-0.2688173E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1558816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

  free energy =  -0.179556165397E+04  energy without entropy=  -0.179554735289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2611: real time      0.2631
  RMM-DIIS:  cpu time      1.3894: real time      1.4024
    ORTHCH:  cpu time      0.0590: real time      0.0596
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8525: real time      1.8691

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6246637E-03  (-0.6306744E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1576108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.5049  0.5049

  free energy =  -0.179556227863E+04  energy without entropy=  -0.179554719194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2832: real time      0.2854
  RMM-DIIS:  cpu time      1.0232: real time      1.0320
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4457: real time      1.4578

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.3888640E-04  (-0.7356634E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1576108 magnetization 

  free energy =  -0.179556231752E+04  energy without entropy=  -0.179554793724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0631: real time      0.0638
    FORLOC:  cpu time      0.0456: real time      0.0458
    FORNL :  cpu time      0.6753: real time      0.6799
    FORCOR:  cpu time      0.1158: real time      0.1167
    FORHAR:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.56231752 eV

  energy  without entropy=    -1795.54793724  energy(sigma->0) =    -1795.55512738
 
 d Force =-0.7469313E-02[-0.677E-01, 0.528E-01]  d Energy =-0.7236388E-02-0.233E-03
 d Force = 0.4268755E+01[ 0.395E+01, 0.458E+01]  d Ewald  = 0.4268794E+01-0.389E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.592013    1.154192
  FORCE total and by dimension   19.991184    2.771940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.562318  see above
  kinetic energy EKIN   =        13.280026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282291 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2074: real time      0.2159
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135944.38 KBytes
  max/ min on nodes  :       6998.89       4338.61

    ORTHCH:  cpu time      0.2537: real time      0.2555
     LOOP+:  cpu time      9.7069: real time      9.7994


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      3.0775: real time      3.1032
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0632: real time      0.0636
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2197: real time      3.2465

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1222883E-01  (-0.3138477E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1597783 magnetization 

  free energy =  -0.179557450746E+04  energy without entropy=  -0.179555861489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0639
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2591: real time      0.2610
  RMM-DIIS:  cpu time      1.1340: real time      1.1441
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5960: real time      1.6097

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2243237E-02  (-0.2638486E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1630007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4588
  0.4588

  free energy =  -0.179557675070E+04  energy without entropy=  -0.179556029387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0628
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2596: real time      0.2616
  RMM-DIIS:  cpu time      1.3555: real time      1.3673
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0622: real time      0.0625
    MIXING:  cpu time      0.0014: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8308

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4668134E-03  (-0.6696775E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1645867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4259
  0.5773  0.2745

  free energy =  -0.179557721751E+04  energy without entropy=  -0.179556056892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2573: real time      0.2593
  RMM-DIIS:  cpu time      1.0601: real time      1.0700
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4549: real time      1.4677

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) : 0.7887184E-04  (-0.8494297E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1645867 magnetization 

  free energy =  -0.179557713864E+04  energy without entropy=  -0.179556174948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0621: real time      0.0625
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      1.2838: real time      1.2910
    FORCOR:  cpu time      0.1159: real time      0.1167
    FORHAR:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.57713864 eV

  energy  without entropy=    -1795.56174948  energy(sigma->0) =    -1795.56944406
 
 d Force = 0.1456344E-01[-0.446E-01, 0.737E-01]  d Energy = 0.1482112E-01-0.258E-03
 d Force = 0.4506864E+01[ 0.419E+01, 0.482E+01]  d Ewald  = 0.4506896E+01-0.322E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0831


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.596676    1.154880
  FORCE total and by dimension   20.003102    2.746810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.577139  see above
  kinetic energy EKIN   =        13.294745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282394 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   346.365
 mean temperature <T/S>/<1/S>  :   346.365

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2052: real time      0.2683
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135938.54 KBytes
  max/ min on nodes  :       6997.81       4338.84

    ORTHCH:  cpu time      0.2482: real time      0.2499
     LOOP+:  cpu time     10.2198: real time     10.3867


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0628
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time      2.9385: real time      2.9633
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0805: real time      3.1067

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3736435E-01  (-0.3981716E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1688323 magnetization 

  free energy =  -0.179561458187E+04  energy without entropy=  -0.179559779315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1194
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2530: real time      0.2551
  RMM-DIIS:  cpu time      1.1163: real time      1.1259
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0638: real time      0.0642
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6231: real time      1.6411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1709424E-02  (-0.2738853E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1727227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.179561629129E+04  energy without entropy=  -0.179559705210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0126: real time      0.0129
    EDDIAG:  cpu time      0.2533: real time      0.2551
  RMM-DIIS:  cpu time      1.3077: real time      1.3190
    ORTHCH:  cpu time      0.0609: real time      0.0615
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7603: real time      1.7752

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.7871428E-03  (-0.6683128E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1613456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4882
  0.7182  0.2581

  free energy =  -0.179561707843E+04  energy without entropy=  -0.179560199001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2525: real time      0.2545
  RMM-DIIS:  cpu time      1.0439: real time      1.0529
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0609: real time      0.0615
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4944: real time      1.5070

 eigenvalue-minimisations  :  1395
 total energy-change (2. order) : 0.2727820E-03  (-0.9683803E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1662500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4985
  0.6229  0.6229  0.2499

  free energy =  -0.179561680565E+04  energy without entropy=  -0.179559979187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0634
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.3109: real time      0.3130
  RMM-DIIS:  cpu time      0.7802: real time      0.7866
    ORTHCH:  cpu time      0.0582: real time      0.0588
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2373

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) : 0.1632013E-04  (-0.3046617E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1662500 magnetization 

  free energy =  -0.179561678933E+04  energy without entropy=  -0.179559923415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0594: real time      0.0598
    FORLOC:  cpu time      0.0436: real time      0.0438
    FORNL :  cpu time      0.6485: real time      0.6533
    FORCOR:  cpu time      0.1127: real time      0.1132
    FORHAR:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.61678933 eV

  energy  without entropy=    -1795.59923415  energy(sigma->0) =    -1795.60801174
 
 d Force = 0.3958160E-01[-0.189E-01, 0.981E-01]  d Energy = 0.3965069E-01-0.691E-04
 d Force = 0.4722735E+01[ 0.441E+01, 0.504E+01]  d Ewald  = 0.4722765E+01-0.306E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.514370    1.153229
  FORCE total and by dimension   19.974505    2.711896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.616789  see above
  kinetic energy EKIN   =        13.334353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282437 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2040: real time      0.2118
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135947.12 KBytes
  max/ min on nodes  :       6994.89       4338.41

    ORTHCH:  cpu time      0.2466: real time      0.2483
     LOOP+:  cpu time     10.6672: real time     10.7716


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0636
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.0416: real time      3.0697
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.0805: real time      0.0809
    MIXING:  cpu time      0.0032: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      3.2094: real time      3.2390

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6321497E-01  (-0.2844416E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1677624 magnetization 

  free energy =  -0.179568002062E+04  energy without entropy=  -0.179566228813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0679
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2648: real time      0.2667
  RMM-DIIS:  cpu time      1.0881: real time      1.0972
    ORTHCH:  cpu time      0.0541: real time      0.0604
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0596: real time      0.0600
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5500: real time      1.5683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2040332E-02  (-0.2412866E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1734097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4355
  0.4355

  free energy =  -0.179568206095E+04  energy without entropy=  -0.179566306836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0616
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2466: real time      0.2484
  RMM-DIIS:  cpu time      1.3617: real time      1.3747
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8042: real time      1.8205

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4274098E-03  (-0.6536252E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1727123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4443
  0.6583  0.2304

  free energy =  -0.179568248836E+04  energy without entropy=  -0.179566433937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0614
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2467: real time      0.2485
  RMM-DIIS:  cpu time      1.0191: real time      1.0280
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0588: real time      0.0594
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4595: real time      1.4721

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) : 0.2129106E-03  (-0.7644098E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1694215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3524
  0.5511  0.2565  0.2496

  free energy =  -0.179568227545E+04  energy without entropy=  -0.179566515967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0949
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2483: real time      0.2502
  RMM-DIIS:  cpu time      0.7265: real time      0.7327
    ORTHCH:  cpu time      0.0583: real time      0.0590
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1421: real time      1.1514

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.9060612E-05  (-0.2216421E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1694215 magnetization 

  free energy =  -0.179568226639E+04  energy without entropy=  -0.179566427350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0588
    FORLOC:  cpu time      0.0429: real time      0.0430
    FORNL :  cpu time      0.6365: real time      0.6410
    FORCOR:  cpu time      0.1092: real time      0.1099
    FORHAR:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.68226639 eV

  energy  without entropy=    -1795.66427350  energy(sigma->0) =    -1795.67326995
 
 d Force = 0.6546582E-01[ 0.696E-02, 0.124E+00]  d Energy = 0.6547706E-01-0.112E-04
 d Force = 0.4904866E+01[ 0.459E+01, 0.522E+01]  d Ewald  = 0.4904893E+01-0.271E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.354108    1.149477
  FORCE total and by dimension   19.909530    2.672627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.682266  see above
  kinetic energy EKIN   =        13.399730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282537 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1917: real time      0.2499
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135950.59 KBytes
  max/ min on nodes  :       6995.24       4336.77

    ORTHCH:  cpu time      0.2413: real time      0.2430
     LOOP+:  cpu time     10.6113: real time     10.7683


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      3.0052: real time      3.0309
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.1424: real time      3.1691

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8772173E-01  (-0.3379150E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1754656 magnetization 

  free energy =  -0.179576999718E+04  energy without entropy=  -0.179575151144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2473: real time      0.2493
  RMM-DIIS:  cpu time      1.0800: real time      1.0891
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0593: real time      0.0599
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5227: real time      1.5352

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2110863E-02  (-0.2273363E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1778662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4241
  0.4241

  free energy =  -0.179577210804E+04  energy without entropy=  -0.179575219833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2459: real time      0.2477
  RMM-DIIS:  cpu time      1.2783: real time      1.2894
    ORTHCH:  cpu time      0.0585: real time      0.0592
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7164: real time      1.7309

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4217304E-03  (-0.5559898E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1711724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3756
  0.5337  0.2175

  free energy =  -0.179577252977E+04  energy without entropy=  -0.179575512592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2463: real time      0.2484
  RMM-DIIS:  cpu time      0.9576: real time      0.9660
    ORTHCH:  cpu time      0.0583: real time      0.0589
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3990: real time      1.4111

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) : 0.1433851E-03  (-0.6492275E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1735883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3450
  0.4059  0.4059  0.2232

  free energy =  -0.179577238639E+04  energy without entropy=  -0.179575415497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2460: real time      0.2477
  RMM-DIIS:  cpu time      0.7226: real time      0.7289
    ORTHCH:  cpu time      0.0595: real time      0.0602
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1302: real time      1.1396

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.7485207E-05  (-0.1657170E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1735883 magnetization 

  free energy =  -0.179577237890E+04  energy without entropy=  -0.179575388164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0415: real time      0.0416
    FORNL :  cpu time      0.6291: real time      0.6336
    FORCOR:  cpu time      0.1091: real time      0.1098
    FORHAR:  cpu time      0.0538: real time      0.0539
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.77237890 eV

  energy  without entropy=    -1795.75388164  energy(sigma->0) =    -1795.76313027
 
 d Force = 0.9010912E-01[ 0.311E-01, 0.149E+00]  d Energy = 0.9011251E-01-0.339E-05
 d Force = 0.5040230E+01[ 0.472E+01, 0.536E+01]  d Ewald  = 0.5040250E+01-0.206E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.382431    1.143623
  FORCE total and by dimension   19.808131    2.755388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.772379  see above
  kinetic energy EKIN   =        13.489631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.282748 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1975: real time      0.2057
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135965.24 KBytes
  max/ min on nodes  :       6993.78       4336.53

    ORTHCH:  cpu time      0.2413: real time      0.2429
     LOOP+:  cpu time     10.3492: real time     10.4696


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.1027: real time      3.1293
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2384: real time      3.2659

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1097931E+00  (-0.2578855E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1719526 magnetization 

  free energy =  -0.179588217946E+04  energy without entropy=  -0.179586452021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0618
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2430: real time      0.2450
  RMM-DIIS:  cpu time      1.0692: real time      1.0786
    ORTHCH:  cpu time      0.0586: real time      0.0593
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5041: real time      1.5176

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1587518E-02  (-0.2112422E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1808365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6040

  free energy =  -0.179588376698E+04  energy without entropy=  -0.179586363834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2420: real time      0.2439
  RMM-DIIS:  cpu time      1.2773: real time      1.2892
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7109: real time      1.7261

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5394676E-03  (-0.5556838E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1738070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4399
  0.6187  0.2612

  free energy =  -0.179588430644E+04  energy without entropy=  -0.179586740050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2717: real time      0.2736
  RMM-DIIS:  cpu time      0.8903: real time      0.8986
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3714: real time      1.3829

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) : 0.1442586E-03  (-0.5791606E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1763606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4505
  0.5439  0.5439  0.2635

  free energy =  -0.179588416219E+04  energy without entropy=  -0.179586610617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2422: real time      0.2441
  RMM-DIIS:  cpu time      0.7067: real time      0.7133
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0811: real time      1.0908

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1552945E-04  (-0.1721343E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1763606 magnetization 

  free energy =  -0.179588414666E+04  energy without entropy=  -0.179586538182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0404: real time      0.0405
    FORNL :  cpu time      0.6153: real time      0.6198
    FORCOR:  cpu time      0.1077: real time      0.1083
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.88414666 eV

  energy  without entropy=    -1795.86538182  energy(sigma->0) =    -1795.87476424
 
 d Force = 0.1116275E+00[ 0.517E-01, 0.172E+00]  d Energy = 0.1117678E+00-0.140E-03
 d Force = 0.5118437E+01[ 0.479E+01, 0.545E+01]  d Ewald  = 0.5118469E+01-0.326E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.437513    1.135995
  FORCE total and by dimension   19.676019    2.952654
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.884147  see above
  kinetic energy EKIN   =        13.600950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.283196 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2042: real time      0.2511
    FEWALD:  cpu time      0.0165: real time      0.0166

 real space projection operators:
  total allocation   :     135965.24 KBytes
  max/ min on nodes  :       6993.74       4335.52

    ORTHCH:  cpu time      0.2520: real time      0.2540
     LOOP+:  cpu time     10.3526: real time     10.4897


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0613
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time      3.0118: real time      3.0364
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1554: real time      3.1813

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1265104E+00  (-0.2605429E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1806453 magnetization 

  free energy =  -0.179601067258E+04  energy without entropy=  -0.179599218905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2422: real time      0.2441
  RMM-DIIS:  cpu time      1.1355: real time      1.1470
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0064
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5652: real time      1.5858

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1511760E-02  (-0.2242943E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1765085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.179601218434E+04  energy without entropy=  -0.179599480735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2426: real time      0.2444
  RMM-DIIS:  cpu time      1.2683: real time      1.2791
    ORTHCH:  cpu time      0.0587: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7007: real time      1.7150

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4867178E-03  (-0.5529936E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1788621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4633
  0.6158  0.3109

  free energy =  -0.179601267106E+04  energy without entropy=  -0.179599427499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2414: real time      0.2431
  RMM-DIIS:  cpu time      0.8968: real time      0.9044
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2705: real time      1.2808

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) : 0.4859556E-04  (-0.5787546E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1788621 magnetization 

  free energy =  -0.179601262247E+04  energy without entropy=  -0.179599470899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0399: real time      0.0403
    FORNL :  cpu time      0.6118: real time      0.6160
    FORCOR:  cpu time      0.1064: real time      0.1067
    FORHAR:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.01262247 eV

  energy  without entropy=    -1795.99470899  energy(sigma->0) =    -1796.00366573
 
 d Force = 0.1282197E+00[ 0.667E-01, 0.190E+00]  d Energy = 0.1284758E+00-0.256E-03
 d Force = 0.5131278E+01[ 0.479E+01, 0.547E+01]  d Ewald  = 0.5131301E+01-0.232E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.465844    1.127443
  FORCE total and by dimension   19.527880    3.105241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.012622  see above
  kinetic energy EKIN   =        13.728792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.283830 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1898: real time      0.2297
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135959.60 KBytes
  max/ min on nodes  :       6992.06       4335.95

    ORTHCH:  cpu time      0.2375: real time      0.2390
     LOOP+:  cpu time      9.0966: real time      9.2182


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9171: real time      2.9418
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0478: real time      3.0734

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1371485E+00  (-0.2913806E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1742953 magnetization 

  free energy =  -0.179614981953E+04  energy without entropy=  -0.179613277570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2407: real time      0.2425
  RMM-DIIS:  cpu time      1.0634: real time      1.0725
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4929: real time      1.5049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1368007E-02  (-0.2582920E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1768448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  0.7952

  free energy =  -0.179615118754E+04  energy without entropy=  -0.179613445922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2401: real time      0.2419
  RMM-DIIS:  cpu time      1.2441: real time      1.2551
    ORTHCH:  cpu time      0.0581: real time      0.0588
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6737: real time      1.6883

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.5308363E-03  (-0.5684520E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1815175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5451
  0.5899  0.5003

  free energy =  -0.179615171838E+04  energy without entropy=  -0.179613347668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2401: real time      0.2419
  RMM-DIIS:  cpu time      0.9441: real time      0.9527
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3172: real time      1.3284

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) : 0.1250170E-04  (-0.6862156E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1815175 magnetization 

  free energy =  -0.179615170588E+04  energy without entropy=  -0.179613526597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0558
    FORLOC:  cpu time      0.0400: real time      0.0401
    FORNL :  cpu time      0.6119: real time      0.6160
    FORCOR:  cpu time      0.1063: real time      0.1069
    FORHAR:  cpu time      0.0522: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.15170588 eV

  energy  without entropy=    -1796.13526597  energy(sigma->0) =    -1796.14348592
 
 d Force = 0.1388642E+00[ 0.760E-01, 0.202E+00]  d Energy = 0.1390834E+00-0.219E-03
 d Force = 0.5072170E+01[ 0.472E+01, 0.542E+01]  d Ewald  = 0.5072185E+01-0.151E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.470007    1.118825
  FORCE total and by dimension   19.378614    3.204879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.151706  see above
  kinetic energy EKIN   =        13.867248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.284458 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1878: real time      0.2213
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135959.07 KBytes
  max/ min on nodes  :       6992.26       4336.26

    ORTHCH:  cpu time      0.2304: real time      0.2320
     LOOP+:  cpu time      8.9235: real time      9.0326


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8415: real time      2.8653
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9707: real time      2.9953

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1418956E+00  (-0.2291379E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1796956 magnetization 

  free energy =  -0.179629361401E+04  energy without entropy=  -0.179627710361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0849
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2408: real time      0.2423
  RMM-DIIS:  cpu time      1.0629: real time      1.0716
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5131: real time      1.5289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8484319E-03  (-0.2848148E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1756473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  0.8189

  free energy =  -0.179629446245E+04  energy without entropy=  -0.179627910099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2349: real time      0.2368
  RMM-DIIS:  cpu time      1.2605: real time      1.2711
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6823: real time      1.6963

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.6729771E-03  (-0.6613220E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1797570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  0.7494  0.3096

  free energy =  -0.179629513542E+04  energy without entropy=  -0.179627823592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2392: real time      0.2410
  RMM-DIIS:  cpu time      0.9563: real time      0.9643
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0592: real time      0.0596
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3884: real time      1.3994

 eigenvalue-minimisations  :  1342
 total energy-change (2. order) : 0.1135529E-03  (-0.7687060E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1759393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5399
  0.6859  0.6859  0.2480

  free energy =  -0.179629502187E+04  energy without entropy=  -0.179627952472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0839
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2381: real time      0.2398
  RMM-DIIS:  cpu time      0.7172: real time      0.7234
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1093: real time      1.1189

 eigenvalue-minimisations  :   959
 total energy-change (2. order) : 0.6113562E-04  (-0.2424435E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1759393 magnetization 

  free energy =  -0.179629496073E+04  energy without entropy=  -0.179627892925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0554
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.6061: real time      0.6106
    FORCOR:  cpu time      0.1063: real time      0.1068
    FORHAR:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.29496073 eV

  energy  without entropy=    -1796.27892925  energy(sigma->0) =    -1796.28694499
 
 d Force = 0.1431167E+00[ 0.785E-01, 0.208E+00]  d Energy = 0.1432549E+00-0.138E-03
 d Force = 0.4939383E+01[ 0.458E+01, 0.530E+01]  d Ewald  = 0.4939396E+01-0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.458810    1.110339
  FORCE total and by dimension   19.231638    3.247979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.294961  see above
  kinetic energy EKIN   =        14.009944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.285016 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1947: real time      0.2028
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135955.84 KBytes
  max/ min on nodes  :       6988.90       4337.89

    ORTHCH:  cpu time      0.2320: real time      0.2334
     LOOP+:  cpu time     10.0579: real time     10.1539


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.0638: real time      3.1004
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0676: real time      0.0679
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2065: real time      3.2443

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1388701E+00  (-0.2628309E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1690251 magnetization 

  free energy =  -0.179643389198E+04  energy without entropy=  -0.179642032069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2385: real time      0.2404
  RMM-DIIS:  cpu time      1.0562: real time      1.0652
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4840: real time      1.4960

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1321847E-02  (-0.2527598E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1791153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  0.7596

  free energy =  -0.179643521382E+04  energy without entropy=  -0.179641901945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0121
    EDDIAG:  cpu time      0.2399: real time      0.2416
  RMM-DIIS:  cpu time      1.3002: real time      1.3122
    ORTHCH:  cpu time      0.0581: real time      0.0590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7268: real time      1.7425

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.6688835E-03  (-0.6051502E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1693809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5078
  0.7228  0.2928

  free energy =  -0.179643588271E+04  energy without entropy=  -0.179642399047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2364: real time      0.2380
  RMM-DIIS:  cpu time      0.9359: real time      0.9438
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3602: real time      1.3709

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) : 0.1908528E-03  (-0.6750920E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1760411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.7790  0.7790  0.2946

  free energy =  -0.179643569185E+04  energy without entropy=  -0.179642118269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2379: real time      0.2397
  RMM-DIIS:  cpu time      0.7805: real time      0.7874
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1496: real time      1.1591

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.5187141E-04  (-0.3500522E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1760411 magnetization 

  free energy =  -0.179643563998E+04  energy without entropy=  -0.179642103871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.6082: real time      0.6126
    FORCOR:  cpu time      0.1048: real time      0.1054
    FORHAR:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.43563998 eV

  energy  without entropy=    -1796.42103871  energy(sigma->0) =    -1796.42833935
 
 d Force = 0.1406263E+00[ 0.743E-01, 0.207E+00]  d Energy = 0.1406792E+00-0.530E-04
 d Force = 0.4734960E+01[ 0.436E+01, 0.511E+01]  d Ewald  = 0.4734951E+01 0.836E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.1078


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.441244    1.103348
  FORCE total and by dimension   19.110556    3.236677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.435640  see above
  kinetic energy EKIN   =        14.150189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.285451 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1890: real time      0.2306
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135950.25 KBytes
  max/ min on nodes  :       6986.73       4337.98

    ORTHCH:  cpu time      0.2319: real time      0.2336
     LOOP+:  cpu time     10.3373: real time     10.5068


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9650: real time      2.9881
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0902: real time      3.1142

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1297333E+00  (-0.2862954E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1756332 magnetization 

  free energy =  -0.179656542515E+04  energy without entropy=  -0.179655138565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2329: real time      0.2342
  RMM-DIIS:  cpu time      1.0736: real time      1.0808
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4899: real time      1.4996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909292E-02  (-0.2247528E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1666663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786

  free energy =  -0.179656733444E+04  energy without entropy=  -0.179655695456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.2232: real time      1.2327
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6474

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4169354E-03  (-0.5221896E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1770530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4301
  0.5469  0.3133

  free energy =  -0.179656775138E+04  energy without entropy=  -0.179655326392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8752: real time      0.8824
    ORTHCH:  cpu time      0.0581: real time      0.0587
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2325: real time      1.2428

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) : 0.6967231E-04  (-0.5482643E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1770530 magnetization 

  free energy =  -0.179656768170E+04  energy without entropy=  -0.179655510535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6059: real time      0.6101
    FORCOR:  cpu time      0.1054: real time      0.1060
    FORHAR:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56768170 eV

  energy  without entropy=    -1796.55510535  energy(sigma->0) =    -1796.56139353
 
 d Force = 0.1318227E+00[ 0.640E-01, 0.200E+00]  d Energy = 0.1320417E+00-0.219E-03
 d Force = 0.4463731E+01[ 0.408E+01, 0.485E+01]  d Ewald  = 0.4463716E+01 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.366137    1.098551
  FORCE total and by dimension   19.027467    3.172020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.567682  see above
  kinetic energy EKIN   =        14.281701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.285981 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1895: real time      0.2286
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135953.39 KBytes
  max/ min on nodes  :       6985.53       4338.73

    ORTHCH:  cpu time      0.2336: real time      0.2354
     LOOP+:  cpu time      8.8355: real time      8.9573


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8501: real time      2.8707
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9754: real time      2.9969

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1157238E+00  (-0.3614302E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1654022 magnetization 

  free energy =  -0.179668347522E+04  energy without entropy=  -0.179667312185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0966: real time      0.0979
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0821: real time      1.0896
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5278: real time      1.5386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1921826E-02  (-0.2436089E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1724215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896

  free energy =  -0.179668539704E+04  energy without entropy=  -0.179667308316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.1980: real time      1.2087
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6253

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4914093E-03  (-0.5211464E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1669489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4713
  0.5022  0.4403

  free energy =  -0.179668588845E+04  energy without entropy=  -0.179667610245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.9077: real time      0.9143
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2689: real time      1.2777

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) : 0.1932136E-04  (-0.6707222E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1669489 magnetization 

  free energy =  -0.179668586913E+04  energy without entropy=  -0.179667460617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6081: real time      0.6115
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.68586913 eV

  energy  without entropy=    -1796.67460617  energy(sigma->0) =    -1796.68023765
 
 d Force = 0.1179268E+00[ 0.490E-01, 0.187E+00]  d Energy = 0.1181874E+00-0.261E-03
 d Force = 0.4133024E+01[ 0.374E+01, 0.453E+01]  d Ewald  = 0.4132996E+01 0.281E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.240241    1.096048
  FORCE total and by dimension   18.984107    3.054280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.685869  see above
  kinetic energy EKIN   =        14.399393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.286476 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   357.738
 mean temperature <T/S>/<1/S>  :   357.738

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1949: real time      0.2119
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135955.25 KBytes
  max/ min on nodes  :       6986.80       4339.61

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.7592: real time      8.8605


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6983: real time      2.7165
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8246: real time      2.8436

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9773025E-01  (-0.3021815E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1669866 magnetization 

  free energy =  -0.179678361870E+04  energy without entropy=  -0.179677356628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0119: real time      0.0135
    EDDIAG:  cpu time      0.2904: real time      0.2927
  RMM-DIIS:  cpu time      1.0446: real time      1.0517
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5191: real time      1.5312

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2299161E-02  (-0.3034661E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1630087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.179678591786E+04  energy without entropy=  -0.179677764924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.2613: real time      1.2723
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6746: real time      1.6881

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.6274815E-03  (-0.7046065E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1677455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  0.4715  0.4715

  free energy =  -0.179678654534E+04  energy without entropy=  -0.179677650897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.9902: real time      1.0036
    ORTHCH:  cpu time      0.0528: real time      0.0583
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3468: real time      1.3677

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) : 0.1708162E-05  (-0.7652248E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1677455 magnetization 

  free energy =  -0.179678654363E+04  energy without entropy=  -0.179677749659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0664: real time      0.0666
    FORLOC:  cpu time      0.0439: real time      0.0440
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78654363 eV

  energy  without entropy=    -1796.77749659  energy(sigma->0) =    -1796.78202011
 
 d Force = 0.1003682E+00[ 0.307E-01, 0.170E+00]  d Energy = 0.1006745E+00-0.306E-03
 d Force = 0.3754427E+01[ 0.335E+01, 0.416E+01]  d Ewald  = 0.3754390E+01 0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.124287    1.096313
  FORCE total and by dimension   18.988703    2.893274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.786544  see above
  kinetic energy EKIN   =        14.499624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.286919 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1946: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.48 KBytes
  max/ min on nodes  :       6986.60       4339.38

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.7383: real time      8.8208


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7650: real time      2.7841
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.9101

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7810885E-01  (-0.4098470E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.1591122 magnetization 

  free energy =  -0.179686465419E+04  energy without entropy=  -0.179685747861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0286: real time      1.0359
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2155169E-02  (-0.3098859E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.1609334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  0.7672

  free energy =  -0.179686680936E+04  energy without entropy=  -0.179685984575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0224: real time      0.0225
    EDDIAG:  cpu time      0.2833: real time      0.2849
  RMM-DIIS:  cpu time      1.2028: real time      1.2115
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6790: real time      1.6903

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.6036023E-03  (-0.6472828E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.1627661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  0.7576  0.7576

  free energy =  -0.179686741296E+04  energy without entropy=  -0.179685998254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0106: real time      1.0178
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3671: real time      1.3766

 eigenvalue-minimisations  :  1395
 total energy-change (2. order) : 0.2033504E-04  (-0.7947420E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.1627661 magnetization 

  free energy =  -0.179686739262E+04  energy without entropy=  -0.179686033396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0526: real time      0.0527
    FORNL :  cpu time      0.5806: real time      0.5839
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.86739262 eV

  energy  without entropy=    -1796.86033396  energy(sigma->0) =    -1796.86386329
 
 d Force = 0.8065488E-01[ 0.107E-01, 0.151E+00]  d Energy = 0.8084899E-01-0.194E-03
 d Force = 0.3338638E+01[ 0.293E+01, 0.375E+01]  d Ewald  = 0.3338585E+01 0.532E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.987511    1.099015
  FORCE total and by dimension   19.035495    2.692213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.867393  see above
  kinetic energy EKIN   =        14.580234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.287159 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1923: real time      0.1993
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135950.52 KBytes
  max/ min on nodes  :       6985.06       4340.91

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7356: real time      8.8030


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7273: real time      2.7459
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8516: real time      2.8710

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5782462E-01  (-0.3143406E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1573359 magnetization 

  free energy =  -0.179692523758E+04  energy without entropy=  -0.179691973059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0265: real time      1.0341
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2096707E-02  (-0.3063941E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1567439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  0.7780

  free energy =  -0.179692733429E+04  energy without entropy=  -0.179692203372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2074: real time      1.2163
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6283

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5994274E-03  (-0.6414305E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1570330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  0.7479  0.7479

  free energy =  -0.179692793371E+04  energy without entropy=  -0.179692260863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.9912: real time      0.9985
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3476: real time      1.3572

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.2771844E-04  (-0.8163745E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1570330 magnetization 

  free energy =  -0.179692790600E+04  energy without entropy=  -0.179692266299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6376: real time      0.6411
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.92790600 eV

  energy  without entropy=    -1796.92266299  energy(sigma->0) =    -1796.92528449
 
 d Force = 0.6030732E-01[-0.962E-02, 0.130E+00]  d Energy = 0.6051337E-01-0.206E-03
 d Force = 0.2898896E+01[ 0.249E+01, 0.331E+01]  d Ewald  = 0.2898839E+01 0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.076967    1.103828
  FORCE total and by dimension   19.118858    2.751269
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.927906  see above
  kinetic energy EKIN   =        14.640575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.287331 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1983: real time      0.2052
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135941.27 KBytes
  max/ min on nodes  :       6983.86       4343.38

    ORTHCH:  cpu time      0.2335: real time      0.2350
     LOOP+:  cpu time      8.6736: real time      8.7957


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0118
     EDDAV:  cpu time      2.8601: real time      2.8794
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0697: real time      0.0700
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0035: real time      3.0240

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3805572E-01  (-0.3567672E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1506335 magnetization 

  free energy =  -0.179696598943E+04  energy without entropy=  -0.179696251214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0614
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2882: real time      0.2897
  RMM-DIIS:  cpu time      1.0258: real time      1.0332
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4970: real time      1.5077

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2040312E-02  (-0.2590992E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1515978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  0.7651

  free energy =  -0.179696802975E+04  energy without entropy=  -0.179696496925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2338
  RMM-DIIS:  cpu time      1.2567: real time      1.2658
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6679: real time      1.6804

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5344394E-03  (-0.5588978E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1530214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495  0.7495

  free energy =  -0.179696856419E+04  energy without entropy=  -0.179696525133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2406: real time      0.2423
  RMM-DIIS:  cpu time      0.9802: real time      0.9883
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3514: real time      1.3620

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) : 0.4753281E-05  (-0.6976199E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1530214 magnetization 

  free energy =  -0.179696855943E+04  energy without entropy=  -0.179696530469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0551
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6145: real time      0.6191
    FORCOR:  cpu time      0.1263: real time      0.1268
    FORHAR:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.96855943 eV

  energy  without entropy=    -1796.96530469  energy(sigma->0) =    -1796.96693206
 
 d Force = 0.4039768E-01[-0.294E-01, 0.110E+00]  d Energy = 0.4065344E-01-0.256E-03
 d Force = 0.2447351E+01[ 0.204E+01, 0.286E+01]  d Ewald  = 0.2447298E+01 0.530E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0926


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.344429    1.110072
  FORCE total and by dimension   19.227019    2.981013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.968559  see above
  kinetic energy EKIN   =        14.681066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.287494 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1982: real time      0.2059
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135951.04 KBytes
  max/ min on nodes  :       6985.09       4342.44

    ORTHCH:  cpu time      0.2333: real time      0.2346
     LOOP+:  cpu time      8.9601: real time      9.0340


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0600
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.9547: real time      2.9788
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0822: real time      3.1076

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1925228E-01  (-0.3213622E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1478776 magnetization 

  free energy =  -0.179698781647E+04  energy without entropy=  -0.179698608467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2367: real time      0.2384
  RMM-DIIS:  cpu time      1.0556: real time      1.0652
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4784: real time      1.4911

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2294096E-02  (-0.2707421E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1477189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008

  free energy =  -0.179699011056E+04  energy without entropy=  -0.179698846709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2391: real time      0.2409
  RMM-DIIS:  cpu time      1.2474: real time      1.2594
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0542: real time      0.0548
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6728: real time      1.6885

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5948283E-03  (-0.6267642E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1479738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822  0.6822

  free energy =  -0.179699070539E+04  energy without entropy=  -0.179698905645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0901
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2413: real time      0.2432
  RMM-DIIS:  cpu time      0.9665: real time      0.9750
    ORTHCH:  cpu time      0.0583: real time      0.0590
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3686: real time      1.3804

 eigenvalue-minimisations  :  1337
 total energy-change (2. order) : 0.1549844E-05  (-0.7119387E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1479738 magnetization 

  free energy =  -0.179699070384E+04  energy without entropy=  -0.179698905344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6663: real time      0.6747
    FORCOR:  cpu time      0.1081: real time      0.1085
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99070384 eV

  energy  without entropy=    -1796.98905344  energy(sigma->0) =    -1796.98987864
 
 d Force = 0.2186955E-01[-0.474E-01, 0.912E-01]  d Energy = 0.2214441E-01-0.275E-03
 d Force = 0.1995625E+01[ 0.158E+01, 0.241E+01]  d Ewald  = 0.1995578E+01 0.478E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0879


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.511595    1.117078
  FORCE total and by dimension   19.348362    3.198153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.990704  see above
  kinetic energy EKIN   =        14.703060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.287644 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1880: real time      0.2201
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135947.30 KBytes
  max/ min on nodes  :       6981.97       4342.97

    ORTHCH:  cpu time      0.2334: real time      0.2350
     LOOP+:  cpu time      9.0539: real time      9.1759


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.8601: real time      2.8841
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9912: real time      3.0161

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2613371E-02  (-0.4138254E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1430508 magnetization 

  free energy =  -0.179699331876E+04  energy without entropy=  -0.179699269229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0610
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2419: real time      0.2437
  RMM-DIIS:  cpu time      1.0615: real time      1.0706
    ORTHCH:  cpu time      0.0575: real time      0.0581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4920: real time      1.5047

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2316900E-02  (-0.2749528E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1439370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  0.7295

  free energy =  -0.179699563566E+04  energy without entropy=  -0.179699510948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2428: real time      0.2448
  RMM-DIIS:  cpu time      1.2623: real time      1.2732
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7086

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6143621E-03  (-0.6235708E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1445133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8398
  0.8398  0.8398

  free energy =  -0.179699625002E+04  energy without entropy=  -0.179699571652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2412: real time      0.2431
  RMM-DIIS:  cpu time      1.0024: real time      1.0114
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3748: real time      1.3868

 eigenvalue-minimisations  :  1383
 total energy-change (2. order) : 0.2248264E-05  (-0.8165173E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1445133 magnetization 

  free energy =  -0.179699624777E+04  energy without entropy=  -0.179699569006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0567
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.6087: real time      0.6131
    FORCOR:  cpu time      0.1064: real time      0.1069
    FORHAR:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99624777 eV

  energy  without entropy=    -1796.99569006  energy(sigma->0) =    -1796.99596891
 
 d Force = 0.5251380E-02[-0.636E-01, 0.741E-01]  d Energy = 0.5543935E-02-0.293E-03
 d Force = 0.1554386E+01[ 0.115E+01, 0.196E+01]  d Ewald  = 0.1554351E+01 0.347E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.566485    1.124282
  FORCE total and by dimension   19.473141    3.402700
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.996248  see above
  kinetic energy EKIN   =        14.708451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.287797 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1979: real time      0.2040
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135964.86 KBytes
  max/ min on nodes  :       6978.42       4343.53

    ORTHCH:  cpu time      0.2340: real time      0.2353
     LOOP+:  cpu time      8.9550: real time      9.0376


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0609
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9149: real time      2.9400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0448: real time      3.0711

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1172018E-01  (-0.3303361E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1403882 magnetization 

  free energy =  -0.179698452985E+04  energy without entropy=  -0.179698441362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0829
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2420: real time      0.2438
  RMM-DIIS:  cpu time      1.0639: real time      1.0727
    ORTHCH:  cpu time      0.0570: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5156: real time      1.5290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2114960E-02  (-0.2433712E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1404068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.179698664481E+04  energy without entropy=  -0.179698653126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2414: real time      0.2432
  RMM-DIIS:  cpu time      1.2563: real time      1.2674
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6870: real time      1.7011

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5338477E-03  (-0.5457397E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1406124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  0.7387  0.7387

  free energy =  -0.179698717865E+04  energy without entropy=  -0.179698706593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0614
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2373: real time      0.2392
  RMM-DIIS:  cpu time      0.9488: real time      0.9574
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3183: real time      1.3301

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.5377711E-05  (-0.6750879E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1406124 magnetization 

  free energy =  -0.179698718403E+04  energy without entropy=  -0.179698707155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0397: real time      0.0401
    FORNL :  cpu time      0.6108: real time      0.6149
    FORCOR:  cpu time      0.1065: real time      0.1070
    FORHAR:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.98718403 eV

  energy  without entropy=    -1796.98707155  energy(sigma->0) =    -1796.98712779
 
 d Force =-0.9411763E-02[-0.779E-01, 0.590E-01]  d Energy =-0.9063743E-02-0.348E-03
 d Force = 0.1133256E+01[ 0.730E+00, 0.154E+01]  d Ewald  = 0.1133236E+01 0.205E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.635440    1.131069
  FORCE total and by dimension   19.590682    3.584277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.987184  see above
  kinetic energy EKIN   =        14.699173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.288011 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1910: real time      0.2359
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135954.16 KBytes
  max/ min on nodes  :       6978.20       4345.18

    ORTHCH:  cpu time      0.2343: real time      0.2360
     LOOP+:  cpu time      8.9660: real time      9.0888


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.0890: real time      3.1133
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2190: real time      3.2445

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2455242E-01  (-0.2518487E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1361218 magnetization 

  free energy =  -0.179696262624E+04  energy without entropy=  -0.179696261491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2420: real time      0.2440
  RMM-DIIS:  cpu time      1.0930: real time      1.1036
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5326: real time      1.5465

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2077580E-02  (-0.2306325E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1371544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.179696470382E+04  energy without entropy=  -0.179696469109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2439: real time      0.2457
  RMM-DIIS:  cpu time      1.2850: real time      1.2959
    ORTHCH:  cpu time      0.0590: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7191: real time      1.7337

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5902411E-03  (-0.6007901E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1377508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247  0.7247

  free energy =  -0.179696529406E+04  energy without entropy=  -0.179696528062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2412: real time      0.2429
  RMM-DIIS:  cpu time      0.9377: real time      0.9460
    ORTHCH:  cpu time      0.0584: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3092: real time      1.3205

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.1146774E-04  (-0.6145744E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1377508 magnetization 

  free energy =  -0.179696530552E+04  energy without entropy=  -0.179696529198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0404: real time      0.0405
    FORNL :  cpu time      0.6096: real time      0.6141
    FORCOR:  cpu time      0.1083: real time      0.1090
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.96530552 eV

  energy  without entropy=    -1796.96529198  energy(sigma->0) =    -1796.96529875
 
 d Force =-0.2230724E-01[-0.905E-01, 0.459E-01]  d Energy =-0.2187851E-01-0.429E-03
 d Force = 0.7409840E+00[ 0.344E+00, 0.114E+01]  d Ewald  = 0.7409673E+00 0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.799875    1.137426
  FORCE total and by dimension   19.700794    3.734726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.965306  see above
  kinetic energy EKIN   =        14.676997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.288309 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1990: real time      0.2058
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135952.31 KBytes
  max/ min on nodes  :       6978.20       4346.13

    ORTHCH:  cpu time      0.2356: real time      0.2372
     LOOP+:  cpu time      9.1908: real time      9.2747


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9587: real time      2.9847
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0556: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0905: real time      3.1176

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3577696E-01  (-0.3082638E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1339800 magnetization 

  free energy =  -0.179692951709E+04  energy without entropy=  -0.179692951615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0618
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2419: real time      0.2437
  RMM-DIIS:  cpu time      1.0621: real time      1.0715
    ORTHCH:  cpu time      0.0596: real time      0.0602
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4950: real time      1.5081

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2140844E-02  (-0.2384638E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1339966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079

  free energy =  -0.179693165794E+04  energy without entropy=  -0.179693165678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2433: real time      0.2451
  RMM-DIIS:  cpu time      1.2862: real time      1.2973
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7197: real time      1.7341

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6002928E-03  (-0.6096360E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1342730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857  0.6857

  free energy =  -0.179693225823E+04  energy without entropy=  -0.179693225702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2424: real time      0.2442
  RMM-DIIS:  cpu time      0.9411: real time      0.9495
    ORTHCH:  cpu time      0.0583: real time      0.0590
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3170: real time      1.3284

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.1467060E-04  (-0.6424689E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1342730 magnetization 

  free energy =  -0.179693227290E+04  energy without entropy=  -0.179693227172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0406: real time      0.0408
    FORNL :  cpu time      0.6146: real time      0.6189
    FORCOR:  cpu time      0.1070: real time      0.1078
    FORHAR:  cpu time      0.0529: real time      0.0565
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.93227290 eV

  energy  without entropy=    -1796.93227172  energy(sigma->0) =    -1796.93227231
 
 d Force =-0.3348118E-01[-0.101E+00, 0.343E-01]  d Energy =-0.3303262E-01-0.449E-03
 d Force = 0.3853971E+00[-0.445E-02, 0.775E+00]  d Ewald  = 0.3853892E+00 0.785E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0860


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.929604    1.143649
  FORCE total and by dimension   19.808587    3.850249
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.932273  see above
  kinetic energy EKIN   =        14.643649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.288624 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1898: real time      0.2425
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135946.31 KBytes
  max/ min on nodes  :       6978.53       4348.69

    ORTHCH:  cpu time      0.2353: real time      0.2371
     LOOP+:  cpu time      9.0283: real time      9.1698


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8479: real time      2.8720
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0565: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9804: real time      3.0057

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4524374E-01  (-0.3851645E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1302278 magnetization 

  free energy =  -0.179688701448E+04  energy without entropy=  -0.179688701441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0122
    EDDIAG:  cpu time      0.2477: real time      0.2494
  RMM-DIIS:  cpu time      1.0753: real time      1.0842
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5140: real time      1.5264

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2098457E-02  (-0.2246098E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1309922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.179688911294E+04  energy without entropy=  -0.179688911287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0828
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2485: real time      0.2501
  RMM-DIIS:  cpu time      1.2757: real time      1.2872
    ORTHCH:  cpu time      0.0622: real time      0.0625
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0564: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7349: real time      1.7538

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5122201E-03  (-0.5173956E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1315355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771  0.6771

  free energy =  -0.179688962516E+04  energy without entropy=  -0.179688962509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2473: real time      0.2491
  RMM-DIIS:  cpu time      0.9266: real time      0.9348
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3085: real time      1.3194

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2701956E-04  (-0.5969670E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1315355 magnetization 

  free energy =  -0.179688965218E+04  energy without entropy=  -0.179688965211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0403: real time      0.0407
    FORNL :  cpu time      0.6165: real time      0.6209
    FORCOR:  cpu time      0.1082: real time      0.1086
    FORHAR:  cpu time      0.0524: real time      0.0528
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.88965218 eV

  energy  without entropy=    -1796.88965211  energy(sigma->0) =    -1796.88965214
 
 d Force =-0.4300765E-01[-0.111E+00, 0.246E-01]  d Energy =-0.4262072E-01-0.387E-03
 d Force = 0.7347511E-01[-0.308E+00, 0.455E+00]  d Ewald  = 0.7347008E-01 0.504E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.013506    1.149829
  FORCE total and by dimension   19.915620    3.920326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.889652  see above
  kinetic energy EKIN   =        14.600788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.288864 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   378.881
 mean temperature <T/S>/<1/S>  :   378.881

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2014: real time      0.2199
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.11 KBytes
  max/ min on nodes  :       6975.62       4348.12

    ORTHCH:  cpu time      0.2353: real time      0.2370
     LOOP+:  cpu time      8.9569: real time      9.0612


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0612
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.9961: real time      3.0220
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0725: real time      0.0728
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1440: real time      3.1711

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5302464E-01  (-0.2593641E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1283722 magnetization 

  free energy =  -0.179683660052E+04  energy without entropy=  -0.179683660052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2507: real time      0.2526
  RMM-DIIS:  cpu time      1.0789: real time      1.0879
    ORTHCH:  cpu time      0.0592: real time      0.0598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5392: real time      1.5521

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1994769E-02  (-0.2187744E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1282298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.179683859529E+04  energy without entropy=  -0.179683859529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2481: real time      0.2500
  RMM-DIIS:  cpu time      1.2830: real time      1.2941
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7225: real time      1.7371

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5653604E-03  (-0.5828497E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1284340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616  0.6616

  free energy =  -0.179683916065E+04  energy without entropy=  -0.179683916065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2953: real time      0.3098
  RMM-DIIS:  cpu time      0.9406: real time      0.9484
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3684: real time      1.3916

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1138145E-04  (-0.5911251E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1284340 magnetization 

  free energy =  -0.179683917203E+04  energy without entropy=  -0.179683917203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6224: real time      0.6273
    FORCOR:  cpu time      0.1073: real time      0.1081
    FORHAR:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83917203 eV

  energy  without entropy=    -1796.83917203  energy(sigma->0) =    -1796.83917203
 
 d Force =-0.5085376E-01[-0.118E+00, 0.164E-01]  d Energy =-0.5048015E-01-0.374E-03
 d Force =-0.1879062E+00[-0.559E+00, 0.183E+00]  d Ewald  =-0.1879177E+00 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.043640    1.156234
  FORCE total and by dimension   20.026559    3.939348
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.839172  see above
  kinetic energy EKIN   =        14.550105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289067 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1917: real time      0.2201
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135937.00 KBytes
  max/ min on nodes  :       6974.72       4347.92

    ORTHCH:  cpu time      0.2395: real time      0.2412
     LOOP+:  cpu time      9.1960: real time      9.3306


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8425: real time      2.8667
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9753: real time      3.0004

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5892179E-01  (-0.4124760E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1250035 magnetization 

  free energy =  -0.179678023886E+04  energy without entropy=  -0.179678023886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0817
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2440: real time      0.2457
  RMM-DIIS:  cpu time      1.1149: real time      1.1243
    ORTHCH:  cpu time      0.0596: real time      0.0603
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5710: real time      1.5839

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2086413E-02  (-0.2355622E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1255386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856

  free energy =  -0.179678232527E+04  energy without entropy=  -0.179678232527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2461: real time      0.2483
  RMM-DIIS:  cpu time      1.2748: real time      1.2857
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7119: real time      1.7264

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5437009E-03  (-0.5513032E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1259533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  0.8127  0.8127

  free energy =  -0.179678286897E+04  energy without entropy=  -0.179678286897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0696
    SETDIJ:  cpu time      0.0165: real time      0.0168
    EDDIAG:  cpu time      0.2679: real time      0.2699
  RMM-DIIS:  cpu time      0.9752: real time      0.9837
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3893: real time      1.4011

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1082117E-04  (-0.7009647E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1259533 magnetization 

  free energy =  -0.179678287979E+04  energy without entropy=  -0.179678287979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0408: real time      0.0412
    FORNL :  cpu time      0.6208: real time      0.6251
    FORCOR:  cpu time      0.1085: real time      0.1090
    FORHAR:  cpu time      0.0532: real time      0.0537
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78287979 eV

  energy  without entropy=    -1796.78287979  energy(sigma->0) =    -1796.78287979
 
 d Force =-0.5662898E-01[-0.124E+00, 0.103E-01]  d Energy =-0.5629224E-01-0.337E-03
 d Force =-0.3927451E+00[-0.753E+00,-0.325E-01]  d Ewald  =-0.3927601E+00 0.149E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.022500    1.163355
  FORCE total and by dimension   20.149907    3.908484
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.782880  see above
  kinetic energy EKIN   =        14.493683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289196 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2002: real time      0.2073
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.74 KBytes
  max/ min on nodes  :       6976.31       4347.68

    ORTHCH:  cpu time      0.2393: real time      0.2409
     LOOP+:  cpu time      9.0771: real time      9.1614


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8380: real time      2.8624
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9707: real time      2.9965

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6182764E-01  (-0.3701814E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1233680 magnetization 

  free energy =  -0.179672104133E+04  energy without entropy=  -0.179672104133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2517: real time      0.2536
  RMM-DIIS:  cpu time      1.0805: real time      1.0894
    ORTHCH:  cpu time      0.0593: real time      0.0599
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5236: real time      1.5364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1994092E-02  (-0.2228575E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1230660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762

  free energy =  -0.179672303543E+04  energy without entropy=  -0.179672303543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2453: real time      0.2475
  RMM-DIIS:  cpu time      1.3015: real time      1.3133
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7365: real time      1.7525

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5343031E-03  (-0.5404378E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1231149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  0.7647  0.7647

  free energy =  -0.179672356973E+04  energy without entropy=  -0.179672356973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2853: real time      0.2873
  RMM-DIIS:  cpu time      0.9911: real time      0.9993
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4115: real time      1.4226

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.1125522E-04  (-0.6454234E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1231149 magnetization 

  free energy =  -0.179672358098E+04  energy without entropy=  -0.179672358098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0413: real time      0.0415
    FORNL :  cpu time      0.6247: real time      0.6294
    FORCOR:  cpu time      0.1090: real time      0.1095
    FORHAR:  cpu time      0.0542: real time      0.0544
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72358098 eV

  energy  without entropy=    -1796.72358098  energy(sigma->0) =    -1796.72358098
 
 d Force =-0.5960635E-01[-0.126E+00, 0.652E-02]  d Energy =-0.5929881E-01-0.308E-03
 d Force =-0.5355195E+00[-0.884E+00,-0.187E+00]  d Ewald  =-0.5355503E+00 0.308E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.946756    1.171230
  FORCE total and by dimension   20.286303    3.825415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.723581  see above
  kinetic energy EKIN   =        14.434331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289250 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1982: real time      0.2059
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135946.71 KBytes
  max/ min on nodes  :       6977.30       4347.79

    ORTHCH:  cpu time      0.2391: real time      0.2407
     LOOP+:  cpu time      9.0776: real time      9.1640


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0119: real time      0.0123
     EDDAV:  cpu time      2.9168: real time      2.9417
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0583: real time      0.0590
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0511: real time      3.0775

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6181995E-01  (-0.3979819E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1206338 magnetization 

  free energy =  -0.179666174978E+04  energy without entropy=  -0.179666174978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0895
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2474: real time      0.2494
  RMM-DIIS:  cpu time      1.0774: real time      1.0869
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5465: real time      1.5593

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2243428E-02  (-0.2394018E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1207239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.179666399321E+04  energy without entropy=  -0.179666399321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0614
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2479: real time      0.2498
  RMM-DIIS:  cpu time      1.3523: real time      1.3661
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7914: real time      1.8098

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6167494E-03  (-0.6167785E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1209514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178  0.7178

  free energy =  -0.179666460996E+04  energy without entropy=  -0.179666460996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0610
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2474: real time      0.2492
  RMM-DIIS:  cpu time      0.9720: real time      0.9901
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3525: real time      1.3735

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3308012E-04  (-0.7035018E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1209514 magnetization 

  free energy =  -0.179666464304E+04  energy without entropy=  -0.179666464304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0577
    FORLOC:  cpu time      0.0416: real time      0.0417
    FORNL :  cpu time      0.6248: real time      0.6294
    FORCOR:  cpu time      0.1087: real time      0.1091
    FORHAR:  cpu time      0.0537: real time      0.0542
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.66464304 eV

  energy  without entropy=    -1796.66464304  energy(sigma->0) =    -1796.66464304
 
 d Force =-0.5924847E-01[-0.125E+00, 0.633E-02]  d Energy =-0.5893794E-01-0.311E-03
 d Force =-0.6122271E+00[-0.948E+00,-0.276E+00]  d Ewald  =-0.6122710E+00 0.439E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.819524    1.179899
  FORCE total and by dimension   20.436448    3.691537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.664643  see above
  kinetic energy EKIN   =        14.375380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289264 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1987: real time      0.2070
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135942.94 KBytes
  max/ min on nodes  :       6972.91       4348.97

    ORTHCH:  cpu time      0.3102: real time      0.3135
     LOOP+:  cpu time      9.2488: real time      9.3499


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8721: real time      2.8970
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0064: real time      3.0322

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5731832E-01  (-0.4523527E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1190999 magnetization 

  free energy =  -0.179660729164E+04  energy without entropy=  -0.179660729164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2490: real time      0.2511
  RMM-DIIS:  cpu time      1.0783: real time      1.0878
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0582: real time      0.0589
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5238: real time      1.5369

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219073E-02  (-0.2360506E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1186362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.179660951072E+04  energy without entropy=  -0.179660951072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2506: real time      0.2525
  RMM-DIIS:  cpu time      1.2760: real time      1.2877
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7203: real time      1.7352

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5528340E-03  (-0.5481842E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1186842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165  0.7165

  free energy =  -0.179661006355E+04  energy without entropy=  -0.179661006355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0620
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2516: real time      0.2535
  RMM-DIIS:  cpu time      0.9430: real time      0.9518
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3282: real time      1.3401

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.3543004E-04  (-0.6876762E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1186842 magnetization 

  free energy =  -0.179661009898E+04  energy without entropy=  -0.179661009898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0589
    FORLOC:  cpu time      0.0416: real time      0.0420
    FORNL :  cpu time      0.6274: real time      0.6320
    FORCOR:  cpu time      0.1093: real time      0.1100
    FORHAR:  cpu time      0.0539: real time      0.0544
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61009898 eV

  energy  without entropy=    -1796.61009898  energy(sigma->0) =    -1796.61009898
 
 d Force =-0.5491568E-01[-0.119E+00, 0.961E-02]  d Energy =-0.5454406E-01-0.372E-03
 d Force =-0.6210422E+00[-0.944E+00,-0.298E+00]  d Ewald  =-0.6210932E+00 0.511E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.643665    1.189237
  FORCE total and by dimension   20.598186    3.510429
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.610099  see above
  kinetic energy EKIN   =        14.320798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289301 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2241: real time      0.2790
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135958.87 KBytes
  max/ min on nodes  :       6971.27       4348.89

    ORTHCH:  cpu time      0.2395: real time      0.2412
     LOOP+:  cpu time      9.0449: real time      9.1785


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9191: real time      2.9456
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0585: real time      0.0589
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0537: real time      3.0815

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4811546E-01  (-0.3492489E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1166122 magnetization 

  free energy =  -0.179656194809E+04  energy without entropy=  -0.179656194809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0618
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2530: real time      0.2550
  RMM-DIIS:  cpu time      1.0950: real time      1.1043
    ORTHCH:  cpu time      0.0593: real time      0.0599
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5425: real time      1.5556

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038386E-02  (-0.2143212E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1167231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446

  free energy =  -0.179656398648E+04  energy without entropy=  -0.179656398648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2540: real time      0.2561
  RMM-DIIS:  cpu time      1.2998: real time      1.3115
    ORTHCH:  cpu time      0.0596: real time      0.0603
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7484: real time      1.7639

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5347315E-03  (-0.5350256E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1170315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473  0.6473

  free energy =  -0.179656452121E+04  energy without entropy=  -0.179656452121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2536: real time      0.2558
  RMM-DIIS:  cpu time      0.9260: real time      0.9340
    ORTHCH:  cpu time      0.0601: real time      0.0607
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3148: real time      1.3263

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3186525E-04  (-0.5645292E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1170315 magnetization 

  free energy =  -0.179656455308E+04  energy without entropy=  -0.179656455308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0420: real time      0.0421
    FORNL :  cpu time      0.6268: real time      0.6372
    FORCOR:  cpu time      0.1113: real time      0.1121
    FORHAR:  cpu time      0.0542: real time      0.0544
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56455308 eV

  energy  without entropy=    -1796.56455308  energy(sigma->0) =    -1796.56455308
 
 d Force =-0.4585458E-01[-0.109E+00, 0.177E-01]  d Energy =-0.4554590E-01-0.309E-03
 d Force =-0.5622591E+00[-0.873E+00,-0.251E+00]  d Ewald  =-0.5623205E+00 0.613E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.424937    1.198890
  FORCE total and by dimension   20.765379    3.286748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.564553  see above
  kinetic energy EKIN   =        14.275296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289257 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2284: real time      0.2663
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135964.07 KBytes
  max/ min on nodes  :       6970.01       4351.34

    ORTHCH:  cpu time      0.2400: real time      0.2414
     LOOP+:  cpu time      9.1316: real time      9.2760


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7549: real time      2.7739
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8811: real time      2.9010

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3394428E-01  (-0.3844235E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1151410 magnetization 

  free energy =  -0.179653057693E+04  energy without entropy=  -0.179653057693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0901
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0669: real time      1.0743
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5029: real time      1.5174

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062161E-02  (-0.2174362E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1149644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.179653263909E+04  energy without entropy=  -0.179653263909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2335
  RMM-DIIS:  cpu time      1.2851: real time      1.2970
    ORTHCH:  cpu time      0.0792: real time      0.0799
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0771: real time      0.0775
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7477: real time      1.7642

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5389310E-03  (-0.5414265E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1151823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638  0.6638

  free energy =  -0.179653317802E+04  energy without entropy=  -0.179653317802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2510: real time      0.2532
  RMM-DIIS:  cpu time      0.9803: real time      0.9889
    ORTHCH:  cpu time      0.0744: real time      0.0748
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3808: real time      1.3925

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.3222686E-04  (-0.6200296E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1151823 magnetization 

  free energy =  -0.179653321025E+04  energy without entropy=  -0.179653321025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0597: real time      0.0600
    FORLOC:  cpu time      0.0420: real time      0.0421
    FORNL :  cpu time      0.6250: real time      0.6284
    FORCOR:  cpu time      0.1075: real time      0.1080
    FORHAR:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53321025 eV

  energy  without entropy=    -1796.53321025  energy(sigma->0) =    -1796.53321025
 
 d Force =-0.3168866E-01[-0.939E-01, 0.306E-01]  d Energy =-0.3134283E-01-0.346E-03
 d Force =-0.4392080E+00[-0.739E+00,-0.139E+00]  d Ewald  =-0.4392683E+00 0.603E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.173501    1.208357
  FORCE total and by dimension   20.929355    3.029252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.533210  see above
  kinetic energy EKIN   =        14.243953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289258 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1974: real time      0.2044
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135974.07 KBytes
  max/ min on nodes  :       6969.90       4350.88

    ORTHCH:  cpu time      0.2689: real time      0.2703
     LOOP+:  cpu time      8.9742: real time      9.0541


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0658
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8318: real time      2.8523
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9632: real time      2.9845

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1451992E-01  (-0.4055793E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1131930 magnetization 

  free energy =  -0.179651865810E+04  energy without entropy=  -0.179651865810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0433: real time      1.0512
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0579: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4775

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019525E-02  (-0.2142361E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1135483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.179652067763E+04  energy without entropy=  -0.179652067763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2512: real time      0.2534
  RMM-DIIS:  cpu time      1.2844: real time      1.3029
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0588: real time      0.0594
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7300: real time      1.7524

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4919308E-03  (-0.4947722E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1139163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964  0.6964

  free energy =  -0.179652116956E+04  energy without entropy=  -0.179652116956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0635
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2523: real time      0.2543
  RMM-DIIS:  cpu time      0.9410: real time      0.9487
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3292: real time      1.3398

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2687731E-04  (-0.5926980E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1139163 magnetization 

  free energy =  -0.179652119644E+04  energy without entropy=  -0.179652119644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0594: real time      0.0597
    FORLOC:  cpu time      0.0429: real time      0.0431
    FORNL :  cpu time      0.6332: real time      0.6370
    FORCOR:  cpu time      0.1079: real time      0.1083
    FORHAR:  cpu time      0.0548: real time      0.0553
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52119644 eV

  energy  without entropy=    -1796.52119644  energy(sigma->0) =    -1796.52119644
 
 d Force =-0.1235075E-01[-0.735E-01, 0.488E-01]  d Energy =-0.1201381E-01-0.337E-03
 d Force =-0.2585754E+00[-0.549E+00, 0.318E-01]  d Ewald  =-0.2586367E+00 0.614E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237762    1.216667
  FORCE total and by dimension   21.073283    2.811484
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.521196  see above
  kinetic energy EKIN   =        14.231902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289295 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2097: real time      0.2165
    FEWALD:  cpu time      0.0120: real time      0.0120

 real space projection operators:
  total allocation   :     135979.47 KBytes
  max/ min on nodes  :       6969.22       4350.63

    ORTHCH:  cpu time      0.2706: real time      0.2738
     LOOP+:  cpu time      8.9849: real time      9.0706


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.9133: real time      2.9375
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0459: real time      3.0710

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.9099672E-02  (-0.3220233E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1125372 magnetization 

  free energy =  -0.179653026923E+04  energy without entropy=  -0.179653026923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0986
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2460: real time      0.2480
  RMM-DIIS:  cpu time      1.0866: real time      1.0961
    ORTHCH:  cpu time      0.0599: real time      0.0605
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5643: real time      1.5776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2048998E-02  (-0.2174945E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1122747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991

  free energy =  -0.179653231823E+04  energy without entropy=  -0.179653231823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2526: real time      0.2548
  RMM-DIIS:  cpu time      1.2952: real time      1.3064
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7418: real time      1.7565

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5520662E-03  (-0.5574532E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1124020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716  0.6716

  free energy =  -0.179653287029E+04  energy without entropy=  -0.179653287029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2515: real time      0.2534
  RMM-DIIS:  cpu time      0.9447: real time      0.9532
    ORTHCH:  cpu time      0.0587: real time      0.0594
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3307: real time      1.3423

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2644182E-04  (-0.6207824E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1124020 magnetization 

  free energy =  -0.179653289674E+04  energy without entropy=  -0.179653289674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0603
    FORLOC:  cpu time      0.0428: real time      0.0430
    FORNL :  cpu time      0.6422: real time      0.6469
    FORCOR:  cpu time      0.1104: real time      0.1111
    FORHAR:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53289674 eV

  energy  without entropy=    -1796.53289674  energy(sigma->0) =    -1796.53289674
 
 d Force = 0.1142731E-01[-0.488E-01, 0.716E-01]  d Energy = 0.1170030E-01-0.273E-03
 d Force =-0.3020372E-01[-0.314E+00, 0.253E+00]  d Ewald  =-0.3024571E-01 0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.508012    1.223111
  FORCE total and by dimension   21.184912    3.016036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.532897  see above
  kinetic energy EKIN   =        14.243554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289343 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1945: real time      0.2314
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135975.17 KBytes
  max/ min on nodes  :       6964.90       4349.26

    ORTHCH:  cpu time      0.2472: real time      0.2489
     LOOP+:  cpu time      9.1472: real time      9.2618


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.0055: real time      3.0298
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1449: real time      3.1702

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3585563E-01  (-0.4052959E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1105484 magnetization 

  free energy =  -0.179656872592E+04  energy without entropy=  -0.179656872592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2527: real time      0.2549
  RMM-DIIS:  cpu time      1.0978: real time      1.1067
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0591: real time      0.0597
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5472: real time      1.5601

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2160315E-02  (-0.2310023E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1109060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.179657088624E+04  energy without entropy=  -0.179657088624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0634
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2496: real time      0.2512
  RMM-DIIS:  cpu time      1.2850: real time      1.2942
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7258: real time      1.7389

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5829283E-03  (-0.5864746E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1112700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485  0.7485

  free energy =  -0.179657146917E+04  energy without entropy=  -0.179657146917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2373: real time      0.2388
  RMM-DIIS:  cpu time      0.9365: real time      0.9435
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3038: real time      1.3132

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.2612299E-04  (-0.6896624E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1112700 magnetization 

  free energy =  -0.179657149529E+04  energy without entropy=  -0.179657149529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.6086: real time      0.6129
    FORCOR:  cpu time      0.1107: real time      0.1111
    FORHAR:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.57149529 eV

  energy  without entropy=    -1796.57149529  energy(sigma->0) =    -1796.57149529
 
 d Force = 0.3834686E-01[-0.214E-01, 0.981E-01]  d Energy = 0.3859855E-01-0.252E-03
 d Force = 0.2333471E+00[-0.462E-01, 0.513E+00]  d Ewald  = 0.2333183E+00 0.288E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.732380    1.227114
  FORCE total and by dimension   21.254235    3.182005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.571495  see above
  kinetic energy EKIN   =        14.282017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289479 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   371.164
 mean temperature <T/S>/<1/S>  :   371.164

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2092: real time      0.2227
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135965.38 KBytes
  max/ min on nodes  :       6965.21       4350.54

    ORTHCH:  cpu time      0.2399: real time      0.2417
     LOOP+:  cpu time      9.1476: real time      9.2349


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0625
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.0204: real time      3.0441
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1522: real time      3.1770

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6448421E-01  (-0.3973090E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1092651 magnetization 

  free energy =  -0.179663595338E+04  energy without entropy=  -0.179663595338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2398: real time      0.2412
  RMM-DIIS:  cpu time      1.0533: real time      1.0608
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0544: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5033: real time      1.5138

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2012301E-02  (-0.2158633E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1095487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.179663796568E+04  energy without entropy=  -0.179663796568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0876
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2367: real time      0.2381
  RMM-DIIS:  cpu time      1.2284: real time      1.2373
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6747: real time      1.6867

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5038870E-03  (-0.5006036E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1100416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.179663846957E+04  energy without entropy=  -0.179663846957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8685: real time      0.8745
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2382

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3022610E-04  (-0.6102187E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1100416 magnetization 

  free energy =  -0.179663849979E+04  energy without entropy=  -0.179663849979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5851: real time      0.5883
    FORCOR:  cpu time      0.1037: real time      0.1064
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.63849979 eV

  energy  without entropy=    -1796.63849979  energy(sigma->0) =    -1796.63849979
 
 d Force = 0.6670335E-01[ 0.701E-02, 0.126E+00]  d Energy = 0.6700451E-01-0.301E-03
 d Force = 0.5172678E+00[ 0.238E+00, 0.796E+00]  d Ewald  = 0.5172610E+00 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0862


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.893535    1.227768
  FORCE total and by dimension   21.265557    3.296805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.638500  see above
  kinetic energy EKIN   =        14.348697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.289803 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1866: real time      0.2139
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.19 KBytes
  max/ min on nodes  :       6962.27       4349.09

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.9071: real time      9.0119


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7797: real time      2.7996
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9252

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9211728E-01  (-0.3316597E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1077913 magnetization 

  free energy =  -0.179673058684E+04  energy without entropy=  -0.179673058684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0301: real time      1.0377
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4493

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1966607E-02  (-0.2055923E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1086835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.179673255345E+04  energy without entropy=  -0.179673255345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2834: real time      0.2852
  RMM-DIIS:  cpu time      1.2150: real time      1.2241
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6789: real time      1.6912

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5025534E-03  (-0.5036440E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1092489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121  0.6121

  free energy =  -0.179673305600E+04  energy without entropy=  -0.179673305600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8602: real time      0.8669
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2174: real time      1.2263

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3633851E-04  (-0.5619549E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1092489 magnetization 

  free energy =  -0.179673309234E+04  energy without entropy=  -0.179673309234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5776: real time      0.5810
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73309234 eV

  energy  without entropy=    -1796.73309234  energy(sigma->0) =    -1796.73309234
 
 d Force = 0.9427400E-01[ 0.339E-01, 0.155E+00]  d Energy = 0.9459255E-01-0.319E-03
 d Force = 0.8054607E+00[ 0.524E+00, 0.109E+01]  d Ewald  = 0.8054788E+00-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.984541    1.225036
  FORCE total and by dimension   21.218241    3.356600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.733092  see above
  kinetic energy EKIN   =        14.442802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.290291 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1928: real time      0.1989
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135967.41 KBytes
  max/ min on nodes  :       6960.34       4348.66

    ORTHCH:  cpu time      0.8242: real time      0.8287
     LOOP+:  cpu time      9.1821: real time      9.2543


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7406: real time      2.7614
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8643: real time      2.8861

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1161722E+00  (-0.4073222E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1069729 magnetization 

  free energy =  -0.179684922822E+04  energy without entropy=  -0.179684922822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0267: real time      1.0346
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2251125E-02  (-0.2362753E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1078011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6692
  0.6692

  free energy =  -0.179685147935E+04  energy without entropy=  -0.179685147935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.3211: real time      1.3322
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7289: real time      1.7429

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6014602E-03  (-0.5973573E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1085809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.179685208081E+04  energy without entropy=  -0.179685208081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.8869: real time      0.8938
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2426: real time      1.2521

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.4180000E-04  (-0.6529858E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1085809 magnetization 

  free energy =  -0.179685212261E+04  energy without entropy=  -0.179685212261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5879
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.85212261 eV

  energy  without entropy=    -1796.85212261  energy(sigma->0) =    -1796.85212261
 
 d Force = 0.1186844E+00[ 0.572E-01, 0.180E+00]  d Energy = 0.1190303E+00-0.346E-03
 d Force = 0.1081756E+01[ 0.794E+00, 0.137E+01]  d Ewald  = 0.1081794E+01-0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.003244    1.218617
  FORCE total and by dimension   21.107068    3.357037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.852123  see above
  kinetic energy EKIN   =        14.561172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.290951 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1826: real time      0.2192
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135968.41 KBytes
  max/ min on nodes  :       6959.37       4346.35

    ORTHCH:  cpu time      0.2211: real time      0.2227
     LOOP+:  cpu time      8.6028: real time      8.7095


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0752
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time      2.9601: real time      2.9829
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1091: real time      3.1328

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1351345E+00  (-0.5020773E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1060451 magnetization 

  free energy =  -0.179698721532E+04  energy without entropy=  -0.179698721532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0860
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2389: real time      0.2403
  RMM-DIIS:  cpu time      1.0726: real time      1.1086
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5204: real time      1.5599

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2286463E-02  (-0.2423211E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1071699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379

  free energy =  -0.179698950178E+04  energy without entropy=  -0.179698950178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2374: real time      0.2388
  RMM-DIIS:  cpu time      1.2902: real time      1.2988
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7087: real time      1.7197

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5726814E-03  (-0.5697166E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1079403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928  0.6928

  free energy =  -0.179699007446E+04  energy without entropy=  -0.179699007446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.9011: real time      0.9073
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2634: real time      1.2718

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3626251E-04  (-0.6823473E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1079403 magnetization 

  free energy =  -0.179699011073E+04  energy without entropy=  -0.179699011073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0526
    FORLOC:  cpu time      0.0551: real time      0.0557
    FORNL :  cpu time      0.6587: real time      0.6632
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99011073 eV

  energy  without entropy=    -1796.99011073  energy(sigma->0) =    -1796.99011073
 
 d Force = 0.1376185E+00[ 0.743E-01, 0.201E+00]  d Energy = 0.1379881E+00-0.370E-03
 d Force = 0.1331115E+01[ 0.103E+01, 0.163E+01]  d Ewald  = 0.1331178E+01-0.631E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.945570    1.209097
  FORCE total and by dimension   20.942180    3.297182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.990111  see above
  kinetic energy EKIN   =        14.698358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.291752 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1901: real time      0.2005
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135972.62 KBytes
  max/ min on nodes  :       6957.78       4345.80

    ORTHCH:  cpu time      0.2218: real time      0.2230
     LOOP+:  cpu time      9.0351: real time      9.1406


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.6339: real time      2.6525
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7596: real time      2.7791

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1465269E+00  (-0.4452255E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1058663 magnetization 

  free energy =  -0.179713660134E+04  energy without entropy=  -0.179713660134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.0241: real time      1.0312
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247710E-02  (-0.2363743E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1069831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  0.5826

  free energy =  -0.179713884904E+04  energy without entropy=  -0.179713884904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2312
  RMM-DIIS:  cpu time      1.2579: real time      1.2673
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6681: real time      1.6800

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5587168E-03  (-0.5565476E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1077295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019  0.7019

  free energy =  -0.179713940776E+04  energy without entropy=  -0.179713940776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.9103: real time      0.9170
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2705: real time      1.2795

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.3563381E-04  (-0.6854195E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1077295 magnetization 

  free energy =  -0.179713944340E+04  energy without entropy=  -0.179713944340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6364: real time      0.6398
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.13944340 eV

  energy  without entropy=    -1797.13944340  energy(sigma->0) =    -1797.13944340
 
 d Force = 0.1488960E+00[ 0.832E-01, 0.215E+00]  d Energy = 0.1493327E+00-0.437E-03
 d Force = 0.1541385E+01[ 0.123E+01, 0.185E+01]  d Ewald  = 0.1541469E+01-0.833E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.812385    1.197183
  FORCE total and by dimension   20.735818    3.177278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.139443  see above
  kinetic energy EKIN   =        14.846743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.292700 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1857: real time      0.2197
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135965.67 KBytes
  max/ min on nodes  :       6957.35       4343.34

    ORTHCH:  cpu time      0.2248: real time      0.2264
     LOOP+:  cpu time      8.5283: real time      8.6305


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.6922: real time      2.7107
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8164: real time      2.8358

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1489377E+00  (-0.3505047E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1056815 magnetization 

  free energy =  -0.179728834548E+04  energy without entropy=  -0.179728834548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0284: real time      1.0356
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4610: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2153461E-02  (-0.2294882E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1071374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.179729049894E+04  energy without entropy=  -0.179729049894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.2237: real time      1.2328
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6346: real time      1.6467

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5631536E-03  (-0.5621831E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1079388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7410
  0.7410  0.7410

  free energy =  -0.179729106209E+04  energy without entropy=  -0.179729106209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.9009: real time      0.9077
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2583: real time      1.2676

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.2566157E-04  (-0.6564341E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1079388 magnetization 

  free energy =  -0.179729108776E+04  energy without entropy=  -0.179729108776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5795: real time      0.5828
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29108776 eV

  energy  without entropy=    -1797.29108776  energy(sigma->0) =    -1797.29108776
 
 d Force = 0.1512032E+00[ 0.830E-01, 0.219E+00]  d Energy = 0.1516444E+00-0.441E-03
 d Force = 0.1703474E+01[ 0.138E+01, 0.202E+01]  d Ewald  = 0.1703569E+01-0.950E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.614493    1.184220
  FORCE total and by dimension   20.511290    3.006259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.291088  see above
  kinetic energy EKIN   =        14.997410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.293678 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2393: real time      0.2464
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135959.98 KBytes
  max/ min on nodes  :       6955.69       4342.62

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.5591: real time      8.6272


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7226: real time      2.7423
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8473: real time      2.8679

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1418233E+00  (-0.3420407E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1065212 magnetization 

  free energy =  -0.179743288538E+04  energy without entropy=  -0.179743288538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.0687: real time      1.0758
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4834: real time      1.4942

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2106907E-02  (-0.2227084E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1077548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.179743499229E+04  energy without entropy=  -0.179743499229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2205: real time      1.2295
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6317: real time      1.6433

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5424065E-03  (-0.5407206E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1085616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7340
  0.7340  0.7340

  free energy =  -0.179743553469E+04  energy without entropy=  -0.179743553469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2328
  RMM-DIIS:  cpu time      0.8799: real time      0.8862
    ORTHCH:  cpu time      0.0944: real time      0.0965
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2763: real time      1.2872

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3076196E-04  (-0.6265946E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1085616 magnetization 

  free energy =  -0.179743556545E+04  energy without entropy=  -0.179743556545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0603: real time      0.0609
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5933: real time      0.5965
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43556545 eV

  energy  without entropy=    -1797.43556545  energy(sigma->0) =    -1797.43556545
 
 d Force = 0.1440665E+00[ 0.732E-01, 0.215E+00]  d Energy = 0.1444777E+00-0.411E-03
 d Force = 0.1812591E+01[ 0.148E+01, 0.214E+01]  d Ewald  = 0.1812696E+01-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.368380    1.171312
  FORCE total and by dimension   20.287714    3.001320
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.435565  see above
  kinetic energy EKIN   =        15.140969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.294596 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1839: real time      0.2212
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135974.61 KBytes
  max/ min on nodes  :       6955.87       4343.61

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5950: real time      8.6972


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8478: real time      2.8676
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9729: real time      2.9936

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1259303E+00  (-0.3260592E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1074749 magnetization 

  free energy =  -0.179756146498E+04  energy without entropy=  -0.179756146498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1034: real time      0.1039
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.0231: real time      1.0306
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4795: real time      1.4895

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1906412E-02  (-0.2005924E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1087922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898

  free energy =  -0.179756337140E+04  energy without entropy=  -0.179756337140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2321
  RMM-DIIS:  cpu time      1.2183: real time      1.2264
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6389

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4619324E-03  (-0.4612102E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1096336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337  0.7337

  free energy =  -0.179756383333E+04  energy without entropy=  -0.179756383333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2265: real time      0.2278
  RMM-DIIS:  cpu time      0.8759: real time      0.8827
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2384

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3612079E-04  (-0.5785170E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1096336 magnetization 

  free energy =  -0.179756386945E+04  energy without entropy=  -0.179756386945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5778: real time      0.5810
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.56386945 eV

  energy  without entropy=    -1797.56386945  energy(sigma->0) =    -1797.56386945
 
 d Force = 0.1278017E+00[ 0.545E-01, 0.201E+00]  d Energy = 0.1283040E+00-0.502E-03
 d Force = 0.1867690E+01[ 0.152E+01, 0.221E+01]  d Ewald  = 0.1867800E+01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.351014    1.159984
  FORCE total and by dimension   20.091505    3.273167
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.563869  see above
  kinetic energy EKIN   =        15.268347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.295523 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1917: real time      0.1985
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135975.47 KBytes
  max/ min on nodes  :       6952.82       4341.20

    ORTHCH:  cpu time      0.2204: real time      0.2220
     LOOP+:  cpu time      8.6438: real time      8.7114


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9488: real time      2.9691
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0532: real time      0.0536
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0745: real time      3.0959

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1016624E+00  (-0.2756987E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1088089 magnetization 

  free energy =  -0.179766549574E+04  energy without entropy=  -0.179766549574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0680
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.0360: real time      1.0429
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924095E-02  (-0.2018518E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1104209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222

  free energy =  -0.179766741984E+04  energy without entropy=  -0.179766741984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2289: real time      1.2373
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6411: real time      1.6521

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4892198E-03  (-0.4896963E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1115250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812  0.6812

  free energy =  -0.179766790906E+04  energy without entropy=  -0.179766790906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      0.8522: real time      0.8582
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2106: real time      1.2189

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3966571E-04  (-0.5527580E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1115250 magnetization 

  free energy =  -0.179766794872E+04  energy without entropy=  -0.179766794872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1030: real time      0.1063
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66794872 eV

  energy  without entropy=    -1797.66794872  energy(sigma->0) =    -1797.66794872
 
 d Force = 0.1036405E+00[ 0.283E-01, 0.179E+00]  d Energy = 0.1040793E+00-0.439E-03
 d Force = 0.1871763E+01[ 0.152E+01, 0.222E+01]  d Ewald  = 0.1871879E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.588401    1.151188
  FORCE total and by dimension   19.939163    3.515775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.667949  see above
  kinetic energy EKIN   =        15.371687
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.296262 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1860: real time      0.2190
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135976.91 KBytes
  max/ min on nodes  :       6952.52       4339.89

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.7283: real time      8.8243


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.6632: real time      2.6812
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7861: real time      2.8051

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.7136616E-01  (-0.3696482E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1123286 magnetization 

  free energy =  -0.179773927522E+04  energy without entropy=  -0.179773927522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0547: real time      1.0617
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2227342E-02  (-0.2306186E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1131939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.179774150256E+04  energy without entropy=  -0.179774150256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.2974: real time      1.3062
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7050: real time      1.7168

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5076767E-03  (-0.5047702E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1137447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012  0.6012

  free energy =  -0.179774201024E+04  energy without entropy=  -0.179774201024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      0.8698: real time      0.8760
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2340

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.5109474E-04  (-0.6706344E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1137447 magnetization 

  free energy =  -0.179774206133E+04  energy without entropy=  -0.179774206133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0387: real time      0.0387
    FORNL :  cpu time      0.6334: real time      0.6366
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.74206133 eV

  energy  without entropy=    -1797.74206133  energy(sigma->0) =    -1797.74206133
 
 d Force = 0.7360850E-01[-0.314E-02, 0.150E+00]  d Energy = 0.7411261E-01-0.504E-03
 d Force = 0.1830657E+01[ 0.147E+01, 0.219E+01]  d Ewald  = 0.1830775E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.785588    1.145778
  FORCE total and by dimension   19.845459    3.717683
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.742061  see above
  kinetic energy EKIN   =        15.445149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.296913 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   385.835
 mean temperature <T/S>/<1/S>  :   385.835

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1968: real time      0.2149
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135981.83 KBytes
  max/ min on nodes  :       6952.73       4336.65

    ORTHCH:  cpu time      0.2234: real time      0.2249
     LOOP+:  cpu time      8.5822: real time      8.6635


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9146: real time      2.9364
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0361: real time      3.0588

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3819780E-01  (-0.3187473E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1156228 magnetization 

  free energy =  -0.179778020804E+04  energy without entropy=  -0.179778020804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0873
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.0727: real time      1.0808
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5067: real time      1.5186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2054988E-02  (-0.2141760E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1165420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5264
  0.5264

  free energy =  -0.179778226303E+04  energy without entropy=  -0.179778226303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.2288: real time      1.2381
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6381: real time      1.6503

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5164313E-03  (-0.5198807E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1171041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300  0.6300

  free energy =  -0.179778277946E+04  energy without entropy=  -0.179778277946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2310
  RMM-DIIS:  cpu time      0.9404: real time      0.9473
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2970: real time      1.3068

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2873123E-04  (-0.5648578E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1171041 magnetization 

  free energy =  -0.179778280819E+04  energy without entropy=  -0.179778280819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6231: real time      0.6284
    FORCOR:  cpu time      0.1121: real time      0.1125
    FORHAR:  cpu time      0.0552: real time      0.0557
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.78280819 eV

  energy  without entropy=    -1797.78280819  energy(sigma->0) =    -1797.78280819
 
 d Force = 0.4022203E-01[-0.373E-01, 0.118E+00]  d Energy = 0.4074686E-01-0.525E-03
 d Force = 0.1752820E+01[ 0.139E+01, 0.212E+01]  d Ewald  = 0.1752939E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0903


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.932852    1.144289
  FORCE total and by dimension   19.819662    3.869141
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.782808  see above
  kinetic energy EKIN   =        15.485390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297418 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1948: real time      0.2238
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135974.42 KBytes
  max/ min on nodes  :       6950.78       4335.43

    ORTHCH:  cpu time      0.2413: real time      0.2433
     LOOP+:  cpu time      8.9077: real time      9.0168


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.0032: real time      3.0284
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1385: real time      3.1648

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3942010E-02  (-0.2551963E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1201606 magnetization 

  free energy =  -0.179778672147E+04  energy without entropy=  -0.179778672147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2437: real time      0.2453
  RMM-DIIS:  cpu time      1.1097: real time      1.1180
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0015: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5397: real time      1.5641

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035892E-02  (-0.2186739E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1203845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5477
  0.5477

  free energy =  -0.179778875736E+04  energy without entropy=  -0.179778875736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0731
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2372: real time      0.2386
  RMM-DIIS:  cpu time      1.2833: real time      1.2950
    ORTHCH:  cpu time      0.0944: real time      0.0952
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7497: real time      1.7645

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5435364E-03  (-0.5515552E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1205547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  0.7647  0.7647

  free energy =  -0.179778930090E+04  energy without entropy=  -0.179778930090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0123: real time      0.0127
    EDDIAG:  cpu time      0.2694: real time      0.2716
  RMM-DIIS:  cpu time      0.9746: real time      0.9834
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3793: real time      1.3916

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.1384830E-04  (-0.6387488E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1205547 magnetization 

  free energy =  -0.179778931475E+04  energy without entropy=  -0.179778931475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0592
    FORLOC:  cpu time      0.0428: real time      0.0433
    FORNL :  cpu time      0.6369: real time      0.6416
    FORCOR:  cpu time      0.1111: real time      0.1115
    FORHAR:  cpu time      0.0551: real time      0.0556
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.78931475 eV

  energy  without entropy=    -1797.78931475  energy(sigma->0) =    -1797.78931475
 
 d Force = 0.5985120E-02[-0.718E-01, 0.837E-01]  d Energy = 0.6506555E-02-0.521E-03
 d Force = 0.1647605E+01[ 0.128E+01, 0.201E+01]  d Ewald  = 0.1647725E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.024581    1.146806
  FORCE total and by dimension   19.863265    3.964228
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.789315  see above
  kinetic energy EKIN   =        15.491560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297755 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2032: real time      0.2112
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135976.25 KBytes
  max/ min on nodes  :       6950.42       4334.28

    ORTHCH:  cpu time      0.2437: real time      0.2458
     LOOP+:  cpu time      9.2728: real time      9.3720


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0616
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      2.9692: real time      2.9959
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0597: real time      0.0601
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1049: real time      3.1327

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2844864E-01  (-0.3233474E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1236664 magnetization 

  free energy =  -0.179776085225E+04  energy without entropy=  -0.179776085225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0851
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2561: real time      0.2580
  RMM-DIIS:  cpu time      1.0969: real time      1.1066
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0597: real time      0.0601
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5731: real time      1.5862

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2009124E-02  (-0.2139523E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1243878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989

  free energy =  -0.179776286138E+04  energy without entropy=  -0.179776286138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0123: real time      0.0127
    EDDIAG:  cpu time      0.2568: real time      0.2588
  RMM-DIIS:  cpu time      1.3117: real time      1.3233
    ORTHCH:  cpu time      0.0986: real time      0.0994
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0590: real time      0.0594
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8066: real time      1.8222

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5055367E-03  (-0.5097546E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1249751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  0.7679  0.7679

  free energy =  -0.179776336691E+04  energy without entropy=  -0.179776336691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0615
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.3093: real time      0.3116
  RMM-DIIS:  cpu time      0.9431: real time      0.9524
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3876: real time      1.4003

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2161617E-04  (-0.6175748E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1249751 magnetization 

  free energy =  -0.179776338853E+04  energy without entropy=  -0.179776338853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0607
    FORLOC:  cpu time      0.0432: real time      0.0434
    FORNL :  cpu time      0.6479: real time      0.6581
    FORCOR:  cpu time      0.1120: real time      0.1127
    FORHAR:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.76338853 eV

  energy  without entropy=    -1797.76338853  energy(sigma->0) =    -1797.76338853
 
 d Force =-0.2642062E-01[-0.104E+00, 0.508E-01]  d Energy =-0.2592622E-01-0.494E-03
 d Force = 0.1524948E+01[ 0.116E+01, 0.189E+01]  d Ewald  = 0.1525071E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.055332    1.152878
  FORCE total and by dimension   19.968436    3.997973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.763389  see above
  kinetic energy EKIN   =        15.465475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297914 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1985: real time      0.2341
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135970.80 KBytes
  max/ min on nodes  :       6948.79       4332.69

    ORTHCH:  cpu time      0.2450: real time      0.2465
     LOOP+:  cpu time      9.3471: real time      9.4706


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8699: real time      2.8907
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0006: real time      3.0223

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.5629568E-01  (-0.3051575E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1295606 magnetization 

  free energy =  -0.179770707123E+04  energy without entropy=  -0.179770707123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0291: real time      1.0364
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0774: real time      0.0795
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4686: real time      1.4810

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1921147E-02  (-0.2018484E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1294115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.179770899238E+04  energy without entropy=  -0.179770899238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0850
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2444: real time      0.2460
  RMM-DIIS:  cpu time      1.2748: real time      1.2854
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.7430: real time      1.7572

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4488226E-03  (-0.4486064E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1294934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894  0.6894

  free energy =  -0.179770944120E+04  energy without entropy=  -0.179770944120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0803
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2540: real time      0.2560
  RMM-DIIS:  cpu time      0.9241: real time      0.9320
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3334: real time      1.3445

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3826598E-04  (-0.5826748E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1294934 magnetization 

  free energy =  -0.179770947947E+04  energy without entropy=  -0.179770947947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0599
    FORLOC:  cpu time      0.0427: real time      0.0429
    FORNL :  cpu time      0.6383: real time      0.6425
    FORCOR:  cpu time      0.1121: real time      0.1125
    FORHAR:  cpu time      0.0557: real time      0.0558
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.70947947 eV

  energy  without entropy=    -1797.70947947  energy(sigma->0) =    -1797.70947947
 
 d Force =-0.5441384E-01[-0.130E+00, 0.216E-01]  d Energy =-0.5390906E-01-0.505E-03
 d Force = 0.1393881E+01[ 0.103E+01, 0.176E+01]  d Ewald  = 0.1393998E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1968: real time      0.1986


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.022296    1.162012
  FORCE total and by dimension   20.126633    3.967338
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.709479  see above
  kinetic energy EKIN   =        15.411524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297955 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.2581: real time      0.2693
    FEWALD:  cpu time      0.0492: real time      0.0493

 real space projection operators:
  total allocation   :     135968.67 KBytes
  max/ min on nodes  :       6948.92       4332.51

    ORTHCH:  cpu time      1.4015: real time      1.4057
     LOOP+:  cpu time     10.3835: real time     10.4707


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0124
     EDDAV:  cpu time      2.8023: real time      2.8213
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9288: real time      2.9487

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7804919E-01  (-0.2496714E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1348066 magnetization 

  free energy =  -0.179763139201E+04  energy without entropy=  -0.179763139201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0259: real time      1.0329
    ORTHCH:  cpu time      0.0851: real time      0.0854
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5047: real time      1.5144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1829966E-02  (-0.1915960E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1347643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138

  free energy =  -0.179763322198E+04  energy without entropy=  -0.179763322198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.2294: real time      1.2424
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6444: real time      1.6599

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4760960E-03  (-0.4802863E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1348643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161  0.6161

  free energy =  -0.179763369808E+04  energy without entropy=  -0.179763369808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8766: real time      0.8828
    ORTHCH:  cpu time      0.0709: real time      0.0712
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2461: real time      1.2546

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3506644E-04  (-0.4944892E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1348643 magnetization 

  free energy =  -0.179763373314E+04  energy without entropy=  -0.179763373314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5813: real time      0.5844
    FORCOR:  cpu time      0.1029: real time      0.1032
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63373314 eV

  energy  without entropy=    -1797.63373314  energy(sigma->0) =    -1797.63373314
 
 d Force =-0.7621025E-01[-0.151E+00,-0.152E-02]  d Energy =-0.7574633E-01-0.464E-03
 d Force = 0.1262846E+01[ 0.904E+00, 0.162E+01]  d Ewald  = 0.1262952E+01-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.931083    1.173540
  FORCE total and by dimension   20.326317    3.877678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.633733  see above
  kinetic energy EKIN   =        15.335879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297855 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1845: real time      0.2250
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135957.42 KBytes
  max/ min on nodes  :       6946.99       4332.76

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.6612: real time      8.7637


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7271: real time      2.7459
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.8508: real time      2.8705

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9216613E-01  (-0.3267654E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1410556 magnetization 

  free energy =  -0.179754153195E+04  energy without entropy=  -0.179754153195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0265: real time      1.0332
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4378: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2027773E-02  (-0.2125955E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1403781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.179754355972E+04  energy without entropy=  -0.179754355972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2157: real time      1.2244
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6352

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4711354E-03  (-0.4735656E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1401138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.6287  0.6287

  free energy =  -0.179754403086E+04  energy without entropy=  -0.179754403086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2282: real time      0.2318
  RMM-DIIS:  cpu time      0.8600: real time      0.8662
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2265

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3502622E-04  (-0.5706062E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1401138 magnetization 

  free energy =  -0.179754406588E+04  energy without entropy=  -0.179754406588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6045: real time      0.6077
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54406588 eV

  energy  without entropy=    -1797.54406588  energy(sigma->0) =    -1797.54406588
 
 d Force =-0.9011111E-01[-0.163E+00,-0.175E-01]  d Energy =-0.8966726E-01-0.444E-03
 d Force = 0.1138708E+01[ 0.785E+00, 0.149E+01]  d Ewald  = 0.1138808E+01-0.992E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.784823    1.186368
  FORCE total and by dimension   20.548493    3.731913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.544066  see above
  kinetic energy EKIN   =        15.246392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297674 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1840: real time      0.2150
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135951.77 KBytes
  max/ min on nodes  :       6946.48       4334.35

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.4865: real time      8.5786


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7174: real time      2.7358
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8434: real time      2.8628

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9671302E-01  (-0.2017078E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1463504 magnetization 

  free energy =  -0.179744731784E+04  energy without entropy=  -0.179744731784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      1.0386: real time      1.0459
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4539: real time      1.4639

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789225E-02  (-0.1902591E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1459723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  0.5815

  free energy =  -0.179744910706E+04  energy without entropy=  -0.179744910706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0677
    SETDIJ:  cpu time      0.0125: real time      0.0128
    EDDIAG:  cpu time      0.2536: real time      0.2556
  RMM-DIIS:  cpu time      1.2995: real time      1.3091
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7465: real time      1.7634

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4599441E-03  (-0.4676267E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1458534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.179744956701E+04  energy without entropy=  -0.179744956701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2387: real time      0.2403
  RMM-DIIS:  cpu time      0.9407: real time      0.9497
    ORTHCH:  cpu time      0.0728: real time      0.0732
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3260: real time      1.3374

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1764215E-04  (-0.5213241E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1458534 magnetization 

  free energy =  -0.179744958465E+04  energy without entropy=  -0.179744958465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5988: real time      0.6023
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.44958465 eV

  energy  without entropy=    -1797.44958465  energy(sigma->0) =    -1797.44958465
 
 d Force =-0.9489925E-01[-0.165E+00,-0.243E-01]  d Energy =-0.9448123E-01-0.418E-03
 d Force = 0.1026387E+01[ 0.680E+00, 0.137E+01]  d Ewald  = 0.1026466E+01-0.787E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.592113    1.199381
  FORCE total and by dimension   20.773893    3.538284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.449585  see above
  kinetic energy EKIN   =        15.152128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297457 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.2420: real time      0.2500
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135944.36 KBytes
  max/ min on nodes  :       6946.25       4332.38

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.8117: real time      8.8871


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8075: real time      2.8427
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9338: real time      2.9700

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9219749E-01  (-0.2408512E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1523998 magnetization 

  free energy =  -0.179735736952E+04  energy without entropy=  -0.179735736952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0289: real time      1.0363
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738999E-02  (-0.1892277E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1515825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.179735910852E+04  energy without entropy=  -0.179735910852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2190: real time      1.2279
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6406

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4296111E-03  (-0.4410129E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1512749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  0.7580  0.7580

  free energy =  -0.179735953813E+04  energy without entropy=  -0.179735953813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      0.8712: real time      0.8777
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2312: real time      1.2405

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.7291404E-05  (-0.5675756E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1512749 magnetization 

  free energy =  -0.179735954542E+04  energy without entropy=  -0.179735954542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1029: real time      0.1061
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.35954542 eV

  energy  without entropy=    -1797.35954542  energy(sigma->0) =    -1797.35954542
 
 d Force =-0.9048527E-01[-0.159E+00,-0.220E-01]  d Energy =-0.9003923E-01-0.446E-03
 d Force = 0.9286678E+00[ 0.588E+00, 0.127E+01]  d Ewald  = 0.9287320E+00-0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.697549    1.211528
  FORCE total and by dimension   20.984285    3.306362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.359545  see above
  kinetic energy EKIN   =        15.062242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297303 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.2154: real time      0.2535
    FEWALD:  cpu time      0.0105: real time      0.0106

 real space projection operators:
  total allocation   :     135938.12 KBytes
  max/ min on nodes  :       6946.66       4333.65

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.6056: real time      8.7248


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7925: real time      2.8116
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9157: real time      2.9357

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7890625E-01  (-0.2350424E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1572821 magnetization 

  free energy =  -0.179728063188E+04  energy without entropy=  -0.179728063188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2327: real time      0.2345
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644259E-02  (-0.1757261E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1569879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.179728227614E+04  energy without entropy=  -0.179728227614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2088: real time      1.2174
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6176: real time      1.6289

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3995434E-03  (-0.4068407E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1568695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7249
  0.7249  0.7249

  free energy =  -0.179728267569E+04  energy without entropy=  -0.179728267569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8596: real time      0.8659
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2261

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1405685E-04  (-0.4930434E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1568695 magnetization 

  free energy =  -0.179728268974E+04  energy without entropy=  -0.179728268974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5818: real time      0.5851
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28268974 eV

  energy  without entropy=    -1797.28268974  energy(sigma->0) =    -1797.28268974
 
 d Force =-0.7727013E-01[-0.144E+00,-0.107E-01]  d Energy =-0.7685568E-01-0.414E-03
 d Force = 0.8462097E+00[ 0.512E+00, 0.118E+01]  d Ewald  = 0.8462560E+00-0.462E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.928338    1.221675
  FORCE total and by dimension   21.160036    3.342329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.282690  see above
  kinetic energy EKIN   =        14.985490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297200 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1925: real time      0.1991
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135944.90 KBytes
  max/ min on nodes  :       6945.95       4335.33

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5307: real time      8.6019


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7445: real time      2.7633
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8693: real time      2.8889

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5812896E-01  (-0.1992166E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1627557 magnetization 

  free energy =  -0.179722454673E+04  energy without entropy=  -0.179722454673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0831
    SETDIJ:  cpu time      0.0217: real time      0.0218
    EDDIAG:  cpu time      0.2736: real time      0.2751
  RMM-DIIS:  cpu time      1.0247: real time      1.0322
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5154: real time      1.5257

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1688107E-02  (-0.1821779E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1622530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.179722623484E+04  energy without entropy=  -0.179722623484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2211: real time      1.2316
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6449

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4670191E-03  (-0.4746579E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1619945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870  0.6870

  free energy =  -0.179722670185E+04  energy without entropy=  -0.179722670185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0658
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8986: real time      0.9050
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2583: real time      1.2721

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1621043E-04  (-0.4916527E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1619945 magnetization 

  free energy =  -0.179722671807E+04  energy without entropy=  -0.179722671806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5789: real time      0.5828
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22671807 eV

  energy  without entropy=    -1797.22671806  energy(sigma->0) =    -1797.22671806
 
 d Force =-0.5633287E-01[-0.121E+00, 0.862E-02]  d Energy =-0.5597168E-01-0.361E-03
 d Force = 0.7775081E+00[ 0.448E+00, 0.111E+01]  d Ewald  = 0.7775394E+00-0.313E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.105950    1.229043
  FORCE total and by dimension   21.287657    3.494669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.226718  see above
  kinetic energy EKIN   =        14.929553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297165 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   394.747
 mean temperature <T/S>/<1/S>  :   394.747

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1952: real time      0.2080
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135952.12 KBytes
  max/ min on nodes  :       6944.23       4334.42

    ORTHCH:  cpu time      0.2216: real time      0.2233
     LOOP+:  cpu time      8.6173: real time      8.6975


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7905: real time      2.8101
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9144: real time      2.9349

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3153090E-01  (-0.3421297E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1669088 magnetization 

  free energy =  -0.179719517096E+04  energy without entropy=  -0.179719517096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.0763: real time      1.0842
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5088

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1866948E-02  (-0.1981596E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1669411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039

  free energy =  -0.179719703790E+04  energy without entropy=  -0.179719703790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2456: real time      0.2472
  RMM-DIIS:  cpu time      1.2485: real time      1.2585
    ORTHCH:  cpu time      0.0958: real time      0.0968
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7202: real time      1.7336

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4413990E-03  (-0.4397874E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1669640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787  0.6787

  free energy =  -0.179719747930E+04  energy without entropy=  -0.179719747930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2575: real time      0.2590
  RMM-DIIS:  cpu time      0.8662: real time      0.8725
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2544: real time      1.2631

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3182513E-04  (-0.5408507E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1669640 magnetization 

  free energy =  -0.179719751113E+04  energy without entropy=  -0.179719751113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0532
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5877: real time      0.5910
    FORCOR:  cpu time      0.1029: real time      0.1041
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19751113 eV

  energy  without entropy=    -1797.19751113  energy(sigma->0) =    -1797.19751113
 
 d Force =-0.2954027E-01[-0.934E-01, 0.343E-01]  d Energy =-0.2920694E-01-0.333E-03
 d Force = 0.7195292E+00[ 0.393E+00, 0.105E+01]  d Ewald  = 0.7195523E+00-0.231E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.210089    1.233037
  FORCE total and by dimension   21.356824    3.580405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.197511  see above
  kinetic energy EKIN   =        14.900256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297256 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1859: real time      0.2288
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135958.66 KBytes
  max/ min on nodes  :       6943.29       4336.38

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.7339: real time      8.8424


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7528: real time      2.7718
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8781: real time      2.8979

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1326893E-02  (-0.2744358E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1710483 magnetization 

  free energy =  -0.179719615241E+04  energy without entropy=  -0.179719615241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1165: real time      0.1171
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2545: real time      0.2562
  RMM-DIIS:  cpu time      1.0314: real time      1.0387
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5251: real time      1.5354

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1829087E-02  (-0.1933360E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1711798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.179719798150E+04  energy without entropy=  -0.179719798150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2477: real time      1.2569
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6639: real time      1.6760

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4566896E-03  (-0.4624395E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1712790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002  0.6002

  free energy =  -0.179719843819E+04  energy without entropy=  -0.179719843819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2444: real time      0.2458
  RMM-DIIS:  cpu time      0.8501: real time      0.8570
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2223: real time      1.2316

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3027333E-04  (-0.5137168E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1712790 magnetization 

  free energy =  -0.179719846846E+04  energy without entropy=  -0.179719846846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0531
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5793: real time      0.5829
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19846846 eV

  energy  without entropy=    -1797.19846846  energy(sigma->0) =    -1797.19846846
 
 d Force = 0.6533325E-03[-0.628E-01, 0.641E-01]  d Energy = 0.9573319E-03-0.304E-03
 d Force = 0.6678699E+00[ 0.343E+00, 0.993E+00]  d Ewald  = 0.6678814E+00-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.230045    1.233438
  FORCE total and by dimension   21.363768    3.592220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.198468  see above
  kinetic energy EKIN   =        14.900984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297484 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1930: real time      0.2000
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135966.17 KBytes
  max/ min on nodes  :       6943.89       4335.73

    ORTHCH:  cpu time      0.2218: real time      0.2232
     LOOP+:  cpu time      8.6324: real time      8.7014


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8736: real time      2.8943
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0076: real time      3.0292

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2959785E-01  (-0.3051265E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1742789 magnetization 

  free energy =  -0.179722803604E+04  energy without entropy=  -0.179722803604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2627: real time      0.2644
  RMM-DIIS:  cpu time      1.1092: real time      1.1169
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5670: real time      1.5779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1976957E-02  (-0.2109743E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1749474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.179723001300E+04  energy without entropy=  -0.179723001299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2515: real time      0.2531
  RMM-DIIS:  cpu time      1.2703: real time      1.2796
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7077: real time      1.7197

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4966627E-03  (-0.5034807E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1753222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.179723050966E+04  energy without entropy=  -0.179723050966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2392: real time      0.2413
  RMM-DIIS:  cpu time      0.9694: real time      0.9761
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3379: real time      1.3476

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2200038E-04  (-0.5630569E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1753222 magnetization 

  free energy =  -0.179723053166E+04  energy without entropy=  -0.179723053166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5904: real time      0.5937
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.23053166 eV

  energy  without entropy=    -1797.23053166  energy(sigma->0) =    -1797.23053166
 
 d Force = 0.3175753E-01[-0.318E-01, 0.953E-01]  d Energy = 0.3206320E-01-0.306E-03
 d Force = 0.6176654E+00[ 0.292E+00, 0.944E+00]  d Ewald  = 0.6176684E+00-0.294E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.161906    1.230200
  FORCE total and by dimension   21.307690    3.618606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.230532  see above
  kinetic energy EKIN   =        14.932652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.297880 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1876: real time      0.2250
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135962.28 KBytes
  max/ min on nodes  :       6941.41       4337.20

    ORTHCH:  cpu time      0.2276: real time      0.2289
     LOOP+:  cpu time      8.9731: real time      9.0778


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7912: real time      2.8098
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9148: real time      2.9343

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.5927833E-01  (-0.2581991E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1778962 magnetization 

  free energy =  -0.179728978799E+04  energy without entropy=  -0.179728978798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0635
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0708: real time      1.0781
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4859: real time      1.5001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835902E-02  (-0.2013358E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1784487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.6282

  free energy =  -0.179729162389E+04  energy without entropy=  -0.179729162389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.2870: real time      1.2960
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6983: real time      1.7102

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4538933E-03  (-0.4626974E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1786929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  0.7653  0.7653

  free energy =  -0.179729207778E+04  energy without entropy=  -0.179729207778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0811
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.9241: real time      0.9306
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3009: real time      1.3106

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1405561E-04  (-0.6129863E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1786929 magnetization 

  free energy =  -0.179729209184E+04  energy without entropy=  -0.179729209184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5811: real time      0.5843
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29209184 eV

  energy  without entropy=    -1797.29209184  energy(sigma->0) =    -1797.29209184
 
 d Force = 0.6122420E-01[-0.318E-02, 0.126E+00]  d Energy = 0.6156018E-01-0.336E-03
 d Force = 0.5639875E+00[ 0.235E+00, 0.893E+00]  d Ewald  = 0.5639767E+00 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.010791    1.223918
  FORCE total and by dimension   21.198888    3.771392
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.292092  see above
  kinetic energy EKIN   =        14.993640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.298452 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1930: real time      0.2008
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135968.31 KBytes
  max/ min on nodes  :       6942.61       4335.51

    ORTHCH:  cpu time      0.2229: real time      0.2245
     LOOP+:  cpu time      8.7426: real time      8.8170


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8599: real time      2.8813
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9840: real time      3.0063

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8451214E-01  (-0.2567597E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1802942 magnetization 

  free energy =  -0.179737658992E+04  energy without entropy=  -0.179737658992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0242: real time      1.0316
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1948470E-02  (-0.2097034E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1814600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.179737853839E+04  energy without entropy=  -0.179737853839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2277: real time      1.2373
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6506

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4966561E-03  (-0.5035387E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1819243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  0.7420  0.7420

  free energy =  -0.179737903505E+04  energy without entropy=  -0.179737903505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.9362: real time      0.9446
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2938: real time      1.3045

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.1945494E-04  (-0.6118743E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1819243 magnetization 

  free energy =  -0.179737905450E+04  energy without entropy=  -0.179737905450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5827: real time      0.5898
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37905450 eV

  energy  without entropy=    -1797.37905450  energy(sigma->0) =    -1797.37905450
 
 d Force = 0.8675485E-01[ 0.211E-01, 0.152E+00]  d Energy = 0.8696266E-01-0.208E-03
 d Force = 0.5027865E+00[ 0.170E+00, 0.835E+00]  d Ewald  = 0.5027584E+00 0.281E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.128992    1.215156
  FORCE total and by dimension   21.047112    3.900614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.379055  see above
  kinetic energy EKIN   =        15.080044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.299011 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1856: real time      0.2144
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135968.50 KBytes
  max/ min on nodes  :       6940.79       4335.77

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.6915: real time      8.8000


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8514: real time      2.8727
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9767: real time      2.9989

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1046260E+00  (-0.3359405E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1829300 magnetization 

  free energy =  -0.179748366104E+04  energy without entropy=  -0.179748366104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0544: real time      1.0625
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4708: real time      1.4818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2006681E-02  (-0.2133837E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1838865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.179748566772E+04  energy without entropy=  -0.179748566772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2375: real time      0.2391
  RMM-DIIS:  cpu time      1.2308: real time      1.2400
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6519: real time      1.6639

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4585182E-03  (-0.4600671E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1842671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234  0.7234

  free energy =  -0.179748612624E+04  energy without entropy=  -0.179748612624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8821: real time      0.8887
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2432: real time      1.2522

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2684086E-04  (-0.6099793E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1842671 magnetization 

  free energy =  -0.179748615308E+04  energy without entropy=  -0.179748615308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5882
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.48615308 eV

  energy  without entropy=    -1797.48615308  energy(sigma->0) =    -1797.48615308
 
 d Force = 0.1068873E+00[ 0.399E-01, 0.174E+00]  d Energy = 0.1070986E+00-0.211E-03
 d Force = 0.4311224E+00[ 0.934E-01, 0.769E+00]  d Ewald  = 0.4310751E+00 0.473E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.234245    1.204800
  FORCE total and by dimension   20.867750    4.008088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.486153  see above
  kinetic energy EKIN   =        15.186501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.299652 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1915: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135968.93 KBytes
  max/ min on nodes  :       6942.98       4336.91

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6877: real time      8.7608


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8295: real time      2.8508
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9539: real time      2.9763

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1183805E+00  (-0.2677951E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1841616 magnetization 

  free energy =  -0.179760450677E+04  energy without entropy=  -0.179760450677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0952
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0257: real time      1.0332
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4753: real time      1.4856

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943427E-02  (-0.2056677E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1856978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293

  free energy =  -0.179760645019E+04  energy without entropy=  -0.179760645019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2487: real time      1.2584
    ORTHCH:  cpu time      0.0892: real time      0.0899
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0685: real time      0.0692
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7103: real time      1.7233

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4868288E-03  (-0.4891527E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1864885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459  0.6459

  free energy =  -0.179760693702E+04  energy without entropy=  -0.179760693702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0679
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3001: real time      0.3027
  RMM-DIIS:  cpu time      0.9834: real time      0.9999
    ORTHCH:  cpu time      0.0802: real time      0.0813
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4659

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3066754E-04  (-0.5604588E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1864885 magnetization 

  free energy =  -0.179760696769E+04  energy without entropy=  -0.179760696769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0612
    FORLOC:  cpu time      0.0406: real time      0.0412
    FORNL :  cpu time      0.5826: real time      0.5864
    FORCOR:  cpu time      0.1046: real time      0.1053
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60696769 eV

  energy  without entropy=    -1797.60696769  energy(sigma->0) =    -1797.60696769
 
 d Force = 0.1205865E+00[ 0.520E-01, 0.189E+00]  d Energy = 0.1208146E+00-0.228E-03
 d Force = 0.3473480E+00[ 0.425E-02, 0.690E+00]  d Ewald  = 0.3472772E+00 0.708E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0840


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.307191    1.193695
  FORCE total and by dimension   20.675402    4.083272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.606968  see above
  kinetic energy EKIN   =        15.306616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.300352 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2079: real time      0.2383
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135957.41 KBytes
  max/ min on nodes  :       6946.40       4336.09

    ORTHCH:  cpu time      0.2277: real time      0.2299
     LOOP+:  cpu time      8.9643: real time      9.0835


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0720
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.2209: real time      3.2410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3559: real time      3.3780

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1248865E+00  (-0.3361404E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1863955 magnetization 

  free energy =  -0.179773182350E+04  energy without entropy=  -0.179773182350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0646: real time      1.0735
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4774: real time      1.4895

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2100292E-02  (-0.2232645E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1876414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345

  free energy =  -0.179773392379E+04  energy without entropy=  -0.179773392379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2141: real time      1.2226
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6234: real time      1.6346

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4807570E-03  (-0.4826403E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1881858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.179773440454E+04  energy without entropy=  -0.179773440454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8923: real time      0.8986
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2487: real time      1.2573

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3296080E-04  (-0.6340836E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1881858 magnetization 

  free energy =  -0.179773443751E+04  energy without entropy=  -0.179773443751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5809: real time      0.5847
    FORCOR:  cpu time      0.1034: real time      0.1040
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.73443751 eV

  energy  without entropy=    -1797.73443751  energy(sigma->0) =    -1797.73443751
 
 d Force = 0.1271953E+00[ 0.569E-01, 0.198E+00]  d Energy = 0.1274698E+00-0.274E-03
 d Force = 0.2512801E+00[-0.971E-01, 0.600E+00]  d Ewald  = 0.2511871E+00 0.929E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.356180    1.182519
  FORCE total and by dimension   20.481830    4.133978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.734438  see above
  kinetic energy EKIN   =        15.433328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.301110 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1925: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135957.94 KBytes
  max/ min on nodes  :       6945.79       4338.47

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      9.0492: real time      9.1215


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.2209: real time      3.2417
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3445: real time      3.3662

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1243736E+00  (-0.2744559E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1866091 magnetization 

  free energy =  -0.179785877816E+04  energy without entropy=  -0.179785877816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0899
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2826: real time      0.2842
  RMM-DIIS:  cpu time      1.0458: real time      1.0538
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5408: real time      1.5517

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2209079E-02  (-0.2356181E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1887645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.179786098724E+04  energy without entropy=  -0.179786098724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      1.4368: real time      1.4429
  RMM-DIIS:  cpu time      1.2151: real time      1.2251
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8537: real time      2.8710

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5659990E-03  (-0.5671060E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1897436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226  0.7226

  free energy =  -0.179786155324E+04  energy without entropy=  -0.179786155324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2504: real time      0.2524
  RMM-DIIS:  cpu time      0.9596: real time      0.9723
    ORTHCH:  cpu time      0.0597: real time      0.0602
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3418: real time      1.3576

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3843585E-04  (-0.6944079E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1897436 magnetization 

  free energy =  -0.179786159168E+04  energy without entropy=  -0.179786159168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0587
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6191: real time      0.6227
    FORCOR:  cpu time      0.1050: real time      0.1055
    FORHAR:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.86159168 eV

  energy  without entropy=    -1797.86159168  energy(sigma->0) =    -1797.86159168
 
 d Force = 0.1269055E+00[ 0.553E-01, 0.199E+00]  d Energy = 0.1271542E+00-0.249E-03
 d Force = 0.1437905E+00[-0.209E+00, 0.497E+00]  d Ewald  = 0.1436768E+00 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.368930    1.171684
  FORCE total and by dimension   20.294154    4.149326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.861592  see above
  kinetic energy EKIN   =        15.559763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.301828 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1888: real time      0.2368
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135955.55 KBytes
  max/ min on nodes  :       6944.64       4338.40

    ORTHCH:  cpu time      0.2324: real time      0.2337
     LOOP+:  cpu time     10.4862: real time     10.6113


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8297: real time      2.8505
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0596: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9651: real time      2.9871

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1173909E+00  (-0.3705218E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1886217 magnetization 

  free energy =  -0.179797894412E+04  energy without entropy=  -0.179797894412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2548: real time      0.2569
  RMM-DIIS:  cpu time      1.1013: real time      1.1112
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0614: real time      0.0618
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5551: real time      1.5685

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2368144E-02  (-0.2499020E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1903651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.179798131227E+04  energy without entropy=  -0.179798131227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0624
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2541: real time      0.2561
  RMM-DIIS:  cpu time      1.3211: real time      1.3327
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7747: real time      1.7898

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5739477E-03  (-0.5741873E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1911526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108  0.7108

  free energy =  -0.179798188621E+04  energy without entropy=  -0.179798188621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0643
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2852: real time      0.2872
  RMM-DIIS:  cpu time      0.9869: real time      0.9960
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4105: real time      1.4228

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.3849732E-04  (-0.7276676E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1911526 magnetization 

  free energy =  -0.179798192471E+04  energy without entropy=  -0.179798192471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0615
    FORLOC:  cpu time      0.0447: real time      0.0449
    FORNL :  cpu time      0.6614: real time      0.6658
    FORCOR:  cpu time      0.1125: real time      0.1130
    FORHAR:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.98192471 eV

  energy  without entropy=    -1797.98192471  energy(sigma->0) =    -1797.98192471
 
 d Force = 0.1200922E+00[ 0.470E-01, 0.193E+00]  d Energy = 0.1203330E+00-0.241E-03
 d Force = 0.2674321E-01[-0.330E+00, 0.384E+00]  d Ewald  = 0.2663201E-01 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0988


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.353272    1.161623
  FORCE total and by dimension   20.119904    4.135320
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.981925  see above
  kinetic energy EKIN   =        15.679417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.302508 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   393.214
 mean temperature <T/S>/<1/S>  :   393.214

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2171: real time      0.2305
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135943.48 KBytes
  max/ min on nodes  :       6944.02       4338.63

    ORTHCH:  cpu time      0.2477: real time      0.2495
     LOOP+:  cpu time      9.2377: real time      9.3312


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0623
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      3.1038: real time      3.1325
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0600: real time      0.0606
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2405: real time      3.2707

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1042951E+00  (-0.4588413E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1898186 magnetization 

  free energy =  -0.179808618130E+04  energy without entropy=  -0.179808618130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0836
    SETDIJ:  cpu time      0.0147: real time      0.0148
    EDDIAG:  cpu time      0.2588: real time      0.2609
  RMM-DIIS:  cpu time      1.1127: real time      1.1236
    ORTHCH:  cpu time      0.0607: real time      0.0612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0616: real time      0.0623
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5934: real time      1.6088

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2446521E-02  (-0.2540695E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1912750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.179808862782E+04  energy without entropy=  -0.179808862782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.3415: real time      0.3441
  RMM-DIIS:  cpu time      1.3142: real time      1.3258
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8534: real time      1.8689

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5471802E-03  (-0.5399826E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1920609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778  0.6778

  free energy =  -0.179808917500E+04  energy without entropy=  -0.179808917500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2564: real time      0.2586
  RMM-DIIS:  cpu time      0.9542: real time      0.9625
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3460: real time      1.3575

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.4769020E-04  (-0.7139039E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1920609 magnetization 

  free energy =  -0.179808922269E+04  energy without entropy=  -0.179808922269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0618: real time      0.0622
    FORLOC:  cpu time      0.0432: real time      0.0433
    FORNL :  cpu time      0.6485: real time      0.6534
    FORCOR:  cpu time      0.1126: real time      0.1131
    FORHAR:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.08922269 eV

  energy  without entropy=    -1798.08922269  energy(sigma->0) =    -1798.08922269
 
 d Force = 0.1070839E+00[ 0.328E-01, 0.181E+00]  d Energy = 0.1072980E+00-0.214E-03
 d Force =-0.9754910E-01[-0.457E+00, 0.262E+00]  d Ewald  =-0.9765429E-01 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0819


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.311082    1.152839
  FORCE total and by dimension   19.967755    4.094344
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.089223  see above
  kinetic energy EKIN   =        15.786111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.303112 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1961: real time      0.2413
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135944.80 KBytes
  max/ min on nodes  :       6946.22       4339.08

    ORTHCH:  cpu time      0.2471: real time      0.2489
     LOOP+:  cpu time      9.5121: real time      9.6427


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0626
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time      3.0525: real time      3.1282
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1919: real time      3.2689

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8592351E-01  (-0.2883915E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1900834 magnetization 

  free energy =  -0.179817509851E+04  energy without entropy=  -0.179817509851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2577: real time      0.2597
  RMM-DIIS:  cpu time      1.1074: real time      1.1174
    ORTHCH:  cpu time      0.0600: real time      0.0606
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0604: real time      0.0610
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5640: real time      1.5779

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2424094E-02  (-0.2523859E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1920112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5372
  0.5372

  free energy =  -0.179817752261E+04  energy without entropy=  -0.179817752261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2572: real time      0.2592
  RMM-DIIS:  cpu time      1.3164: real time      1.3261
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7664: real time      1.7795

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.6309452E-03  (-0.6296324E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1930380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417  0.6417

  free energy =  -0.179817815355E+04  energy without entropy=  -0.179817815355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2432: real time      0.2448
  RMM-DIIS:  cpu time      0.9124: real time      0.9190
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2865: real time      1.2954

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4060622E-04  (-0.6847880E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1930380 magnetization 

  free energy =  -0.179817819416E+04  energy without entropy=  -0.179817819416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5921: real time      0.5954
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.17819416 eV

  energy  without entropy=    -1798.17819416  energy(sigma->0) =    -1798.17819416
 
 d Force = 0.8864462E-01[ 0.133E-01, 0.164E+00]  d Energy = 0.8897147E-01-0.327E-03
 d Force =-0.2259607E+00[-0.587E+00, 0.135E+00]  d Ewald  =-0.2260513E+00 0.906E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.238638    1.145455
  FORCE total and by dimension   19.839862    4.022366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.178194  see above
  kinetic energy EKIN   =        15.874426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.303768 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1929: real time      0.1994
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.05 KBytes
  max/ min on nodes  :       6947.25       4338.49

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      9.1672: real time      9.2980


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7401: real time      2.7588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8651: real time      2.8848

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6307693E-01  (-0.3297963E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1917559 magnetization 

  free energy =  -0.179824123048E+04  energy without entropy=  -0.179824123048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0260: real time      1.0330
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0632: real time      0.0635
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4503: real time      1.4598

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2375366E-02  (-0.2487601E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1930442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5781
  0.5781

  free energy =  -0.179824360584E+04  energy without entropy=  -0.179824360584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0697
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2616: real time      0.2631
  RMM-DIIS:  cpu time      1.2712: real time      1.2802
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7232: real time      1.7348

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6051248E-03  (-0.6018130E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1937258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006  0.7006

  free energy =  -0.179824421097E+04  energy without entropy=  -0.179824421097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0985: real time      0.0991
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8933: real time      0.8997
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2886: real time      1.2974

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4096993E-04  (-0.6884860E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1937258 magnetization 

  free energy =  -0.179824425194E+04  energy without entropy=  -0.179824425194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5847
    FORCOR:  cpu time      0.1034: real time      0.1068
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.24425194 eV

  energy  without entropy=    -1798.24425194  energy(sigma->0) =    -1798.24425194
 
 d Force = 0.6567327E-01[-0.106E-01, 0.142E+00]  d Energy = 0.6605778E-01-0.385E-03
 d Force =-0.3550031E+00[-0.715E+00, 0.543E-02]  d Ewald  =-0.3550681E+00 0.651E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.133730    1.139759
  FORCE total and by dimension   19.741213    3.917504
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.244252  see above
  kinetic energy EKIN   =        15.939840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.304412 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2259: real time      0.2601
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135950.44 KBytes
  max/ min on nodes  :       6946.27       4339.98

    ORTHCH:  cpu time      0.2688: real time      0.2702
     LOOP+:  cpu time      8.7517: real time      8.8490


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7641: real time      2.7846
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0682: real time      0.0687
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9039: real time      2.9255

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3677890E-01  (-0.3151824E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1920540 magnetization 

  free energy =  -0.179828098987E+04  energy without entropy=  -0.179828098987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0119
    EDDIAG:  cpu time      0.2500: real time      0.2516
  RMM-DIIS:  cpu time      1.0250: real time      1.0325
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4575: real time      1.4678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2251406E-02  (-0.2366897E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1936477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.179828324128E+04  energy without entropy=  -0.179828324128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2890: real time      0.2907
  RMM-DIIS:  cpu time      1.2255: real time      1.2341
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6939: real time      1.7057

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5379754E-03  (-0.5342164E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1946152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7017
  0.7017  0.7017

  free energy =  -0.179828377925E+04  energy without entropy=  -0.179828377925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.9599: real time      0.9683
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.3227: real time      1.3333

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.4498628E-04  (-0.6855557E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1946152 magnetization 

  free energy =  -0.179828382424E+04  energy without entropy=  -0.179828382424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5991: real time      0.6029
    FORCOR:  cpu time      0.1046: real time      0.1049
    FORHAR:  cpu time      0.0493: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.28382424 eV

  energy  without entropy=    -1798.28382424  energy(sigma->0) =    -1798.28382424
 
 d Force = 0.3925455E-01[-0.375E-01, 0.116E+00]  d Energy = 0.3957230E-01-0.318E-03
 d Force =-0.4808302E+00[-0.840E+00,-0.122E+00]  d Ewald  =-0.4808664E+00 0.363E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.004164    1.135911
  FORCE total and by dimension   19.674564    3.786224
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.283824  see above
  kinetic energy EKIN   =        15.978914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.304910 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1960: real time      0.2054
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135943.78 KBytes
  max/ min on nodes  :       6945.83       4343.16

    ORTHCH:  cpu time      0.2430: real time      0.2451
     LOOP+:  cpu time      8.7775: real time      8.8638


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.9289: real time      2.9496
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0592: real time      3.0809

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7978035E-02  (-0.2863538E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1931754 magnetization 

  free energy =  -0.179829175729E+04  energy without entropy=  -0.179829175729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      1.0714: real time      1.0783
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.4999

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2191200E-02  (-0.2282863E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1943754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.179829394849E+04  energy without entropy=  -0.179829394849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.2193: real time      1.2280
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6433

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5540295E-03  (-0.5506645E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1950498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292  0.6292

  free energy =  -0.179829450252E+04  energy without entropy=  -0.179829450252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      0.9151: real time      0.9216
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2756: real time      1.2843

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4368003E-04  (-0.5956442E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1950498 magnetization 

  free energy =  -0.179829454620E+04  energy without entropy=  -0.179829454620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0499: real time      0.0531
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.29454620 eV

  energy  without entropy=    -1798.29454620  energy(sigma->0) =    -1798.29454620
 
 d Force = 0.1038226E-01[-0.669E-01, 0.876E-01]  d Energy = 0.1072196E-01-0.340E-03
 d Force =-0.5994230E+00[-0.955E+00,-0.244E+00]  d Ewald  =-0.5994289E+00 0.594E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.011205    1.133883
  FORCE total and by dimension   19.639430    3.624060
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.294546  see above
  kinetic energy EKIN   =        15.989200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.305347 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1851: real time      0.2187
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135958.34 KBytes
  max/ min on nodes  :       6948.00       4342.61

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.8410: real time      8.9394


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.4942: real time      3.5346
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.6243: real time      3.6656

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2230129E-01  (-0.3918409E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1937452 magnetization 

  free energy =  -0.179827220123E+04  energy without entropy=  -0.179827220123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2457: real time      0.2472
  RMM-DIIS:  cpu time      1.0566: real time      1.0644
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4922: real time      1.5028

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321423E-02  (-0.2418768E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1949695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.179827452265E+04  energy without entropy=  -0.179827452265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2355: real time      0.2369
  RMM-DIIS:  cpu time      1.2263: real time      1.2351
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6448: real time      1.6561

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5332879E-03  (-0.5288112E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1957127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.179827505594E+04  energy without entropy=  -0.179827505594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.9033: real time      0.9094
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2639: real time      1.2723

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.4557375E-04  (-0.6478310E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1957127 magnetization 

  free energy =  -0.179827510152E+04  energy without entropy=  -0.179827510152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0541
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5864
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.27510152 eV

  energy  without entropy=    -1798.27510152  energy(sigma->0) =    -1798.27510152
 
 d Force =-0.1986185E-01[-0.972E-01, 0.575E-01]  d Energy =-0.1944468E-01-0.417E-03
 d Force =-0.7061803E+00[-0.106E+01,-0.355E+00]  d Ewald  =-0.7061489E+00-0.315E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.266335    1.134010
  FORCE total and by dimension   19.641622    3.465383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.275102  see above
  kinetic energy EKIN   =        15.969338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.305763 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1923: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135968.02 KBytes
  max/ min on nodes  :       6949.48       4344.77

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.3731: real time      9.4630


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8012: real time      2.8205
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9264: real time      2.9466

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5249848E-01  (-0.3962206E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1949056 magnetization 

  free energy =  -0.179822255746E+04  energy without entropy=  -0.179822255746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0286: real time      1.0360
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0703: real time      0.0706
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.4642: real time      1.4742

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2303589E-02  (-0.2408873E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1956538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926

  free energy =  -0.179822486105E+04  energy without entropy=  -0.179822486105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0870
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      1.2853: real time      1.2948
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7247: real time      1.7417

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5448614E-03  (-0.5426418E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1961849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817  0.6817

  free energy =  -0.179822540591E+04  energy without entropy=  -0.179822540591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      0.9104: real time      0.9174
    ORTHCH:  cpu time      0.0717: real time      0.0720
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2862: real time      1.2954

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4251999E-04  (-0.6618203E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1961849 magnetization 

  free energy =  -0.179822544843E+04  energy without entropy=  -0.179822544843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5916: real time      0.5952
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.22544843 eV

  energy  without entropy=    -1798.22544843  energy(sigma->0) =    -1798.22544843
 
 d Force =-0.5009709E-01[-0.127E+00, 0.271E-01]  d Energy =-0.4965309E-01-0.444E-03
 d Force =-0.7964522E+00[-0.114E+01,-0.451E+00]  d Ewald  =-0.7963868E+00-0.655E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.479775    1.136212
  FORCE total and by dimension   19.679774    3.732218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.225448  see above
  kinetic energy EKIN   =        15.919336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306112 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1931: real time      0.2004
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135970.41 KBytes
  max/ min on nodes  :       6948.95       4344.51

    ORTHCH:  cpu time      0.2227: real time      0.2243
     LOOP+:  cpu time      8.7567: real time      8.8321


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9911: real time      3.0166
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1203: real time      3.1467

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8231856E-01  (-0.3589300E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1952695 magnetization 

  free energy =  -0.179814308735E+04  energy without entropy=  -0.179814308735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2358: real time      0.2372
  RMM-DIIS:  cpu time      1.0430: real time      1.0502
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4884: real time      1.4983

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2841482E-02  (-0.2957473E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1962038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  0.5434

  free energy =  -0.179814592883E+04  energy without entropy=  -0.179814592883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.2246: real time      1.2339
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6546

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.7527222E-03  (-0.7504832E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1969089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818  0.6818

  free energy =  -0.179814668155E+04  energy without entropy=  -0.179814668155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9560: real time      0.9635
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3165: real time      1.3263

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.5073137E-04  (-0.8137249E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1969089 magnetization 

  free energy =  -0.179814673228E+04  energy without entropy=  -0.179814673228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0529
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.14673228 eV

  energy  without entropy=    -1798.14673228  energy(sigma->0) =    -1798.14673228
 
 d Force =-0.7918377E-01[-0.156E+00,-0.221E-02]  d Energy =-0.7871615E-01-0.468E-03
 d Force =-0.8654406E+00[-0.120E+01,-0.528E+00]  d Ewald  =-0.8653498E+00-0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.639278    1.140560
  FORCE total and by dimension   19.755072    3.940222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.146732  see above
  kinetic energy EKIN   =        15.840345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306387 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1920: real time      0.2002
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135962.30 KBytes
  max/ min on nodes  :       6948.18       4344.79

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.9112: real time      8.9918


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8497: real time      2.8696
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9737: real time      2.9944

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1082493E+00  (-0.3646328E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1968292 magnetization 

  free energy =  -0.179803843224E+04  energy without entropy=  -0.179803843224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0263: real time      1.0337
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2528946E-02  (-0.2634786E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1969116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5391
  0.5391

  free energy =  -0.179804096118E+04  energy without entropy=  -0.179804096118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2201: real time      1.2291
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6306: real time      1.6422

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6723274E-03  (-0.6678954E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1970329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.6821  0.6821

  free energy =  -0.179804163351E+04  energy without entropy=  -0.179804163351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2334: real time      0.2351
  RMM-DIIS:  cpu time      0.9103: real time      0.9176
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2721: real time      1.2821

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.4506613E-04  (-0.7378168E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1970329 magnetization 

  free energy =  -0.179804167858E+04  energy without entropy=  -0.179804167858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5775: real time      0.5837
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.04167858 eV

  energy  without entropy=    -1798.04167858  energy(sigma->0) =    -1798.04167858
 
 d Force =-0.1056252E+00[-0.182E+00,-0.295E-01]  d Energy =-0.1050537E+00-0.572E-03
 d Force =-0.9083966E+00[-0.124E+01,-0.579E+00]  d Ewald  =-0.9082932E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.743118    1.146840
  FORCE total and by dimension   19.863844    4.087158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.041679  see above
  kinetic energy EKIN   =        15.735003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306675 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1850: real time      0.2140
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135953.83 KBytes
  max/ min on nodes  :       6945.96       4344.40

    ORTHCH:  cpu time      0.2207: real time      0.2223
     LOOP+:  cpu time      8.6482: real time      8.7573


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9520: real time      2.9745
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0803: real time      3.1037

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1303201E+00  (-0.3981496E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1969267 magnetization 

  free energy =  -0.179791131344E+04  energy without entropy=  -0.179791131344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0117
    EDDIAG:  cpu time      0.2397: real time      0.2412
  RMM-DIIS:  cpu time      1.0550: real time      1.0630
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4909

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311001E-02  (-0.2417405E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1972673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.179791362444E+04  energy without entropy=  -0.179791362444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2338: real time      1.2429
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6757: real time      1.6877

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5431481E-03  (-0.5441984E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1976110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952  0.6952

  free energy =  -0.179791416759E+04  energy without entropy=  -0.179791416759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.8920: real time      0.8991
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2609

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3929391E-04  (-0.6712532E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1976110 magnetization 

  free energy =  -0.179791420688E+04  energy without entropy=  -0.179791420688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1039: real time      0.1042
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.91420688 eV

  energy  without entropy=    -1797.91420688  energy(sigma->0) =    -1797.91420688
 
 d Force =-0.1279358E+00[-0.203E+00,-0.528E-01]  d Energy =-0.1274717E+00-0.464E-03
 d Force =-0.9213371E+00[-0.124E+01,-0.600E+00]  d Ewald  =-0.9212251E+00-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.795878    1.154898
  FORCE total and by dimension   20.003419    4.177225
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.914207  see above
  kinetic energy EKIN   =        15.607436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306771 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   410.464
 mean temperature <T/S>/<1/S>  :   410.464

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1970: real time      0.2092
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.77 KBytes
  max/ min on nodes  :       6945.12       4341.64

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.8376: real time      8.9159


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0776
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      2.8999: real time      2.9194
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0450: real time      3.0655

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1469220E+00  (-0.2693206E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1979345 magnetization 

  free energy =  -0.179776724556E+04  energy without entropy=  -0.179776724556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0203: real time      1.0287
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      1.4457: real time      1.4567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1936728E-02  (-0.2020106E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1976743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.179776918229E+04  energy without entropy=  -0.179776918229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0954
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2151: real time      1.2239
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6558: real time      1.6738

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4486057E-03  (-0.4508018E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1976247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768  0.6768

  free energy =  -0.179776963089E+04  energy without entropy=  -0.179776963089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0966
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2241: real time      0.2254
  RMM-DIIS:  cpu time      0.8612: real time      0.8676
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2188: real time      1.2581

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3477127E-04  (-0.5293249E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1976247 magnetization 

  free energy =  -0.179776966566E+04  energy without entropy=  -0.179776966566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1038: real time      0.1043
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.76966566 eV

  energy  without entropy=    -1797.76966566  energy(sigma->0) =    -1797.76966566
 
 d Force =-0.1450130E+00[-0.219E+00,-0.712E-01]  d Energy =-0.1445412E+00-0.472E-03
 d Force =-0.9010981E+00[-0.121E+01,-0.590E+00]  d Ewald  =-0.9009889E+00-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.799382    1.164587
  FORCE total and by dimension   20.171247    4.212117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.769666  see above
  kinetic energy EKIN   =        15.462864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306802 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1924: real time      0.1984
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135963.23 KBytes
  max/ min on nodes  :       6946.90       4343.05

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.7100: real time      8.8164


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8786: real time      2.8989
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0073: real time      3.0286

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1578014E+00  (-0.3061926E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1976209 magnetization 

  free energy =  -0.179761182945E+04  energy without entropy=  -0.179761182945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2375: real time      0.2390
  RMM-DIIS:  cpu time      1.0710: real time      1.0783
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0700: real time      0.0705
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5121: real time      1.5223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2078373E-02  (-0.2172295E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1977556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028

  free energy =  -0.179761390782E+04  energy without entropy=  -0.179761390782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2237: real time      1.2324
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6466

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4639835E-03  (-0.4665558E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1980141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767  0.6767

  free energy =  -0.179761437180E+04  energy without entropy=  -0.179761437180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8835: real time      0.8895
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2627: real time      1.2711

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4072521E-04  (-0.5766491E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1980141 magnetization 

  free energy =  -0.179761441253E+04  energy without entropy=  -0.179761441253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5856
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61441253 eV

  energy  without entropy=    -1797.61441253  energy(sigma->0) =    -1797.61441253
 
 d Force =-0.1556544E+00[-0.228E+00,-0.835E-01]  d Energy =-0.1552531E+00-0.401E-03
 d Force =-0.8460576E+00[-0.115E+01,-0.544E+00]  d Ewald  =-0.8459665E+00-0.911E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.749630    1.175252
  FORCE total and by dimension   20.355970    4.189496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.614413  see above
  kinetic energy EKIN   =        15.307703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306710 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1926: real time      0.1999
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135952.20 KBytes
  max/ min on nodes  :       6947.59       4343.08

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.7632: real time      8.8330


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7234: real time      2.7419
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8485: real time      2.8678

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1614615E+00  (-0.3088826E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1984686 magnetization 

  free energy =  -0.179745291028E+04  energy without entropy=  -0.179745291028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0261: real time      1.0334
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2340714E-02  (-0.2414252E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1979296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6498
  0.6498

  free energy =  -0.179745525099E+04  energy without entropy=  -0.179745525099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.3260: real time      1.3348
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7372: real time      1.7486

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5610282E-03  (-0.5593412E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1978235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373  0.6373

  free energy =  -0.179745581202E+04  energy without entropy=  -0.179745581202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8668: real time      0.8732
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2253: real time      1.2344

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.4980580E-04  (-0.6561621E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1978235 magnetization 

  free energy =  -0.179745586183E+04  energy without entropy=  -0.179745586183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5843: real time      0.5917
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.45586183 eV

  energy  without entropy=    -1797.45586183  energy(sigma->0) =    -1797.45586183
 
 d Force =-0.1589487E+00[-0.229E+00,-0.885E-01]  d Energy =-0.1585507E+00-0.398E-03
 d Force =-0.7561185E+00[-0.105E+01,-0.463E+00]  d Ewald  =-0.7560510E+00-0.675E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.660736    1.186498
  FORCE total and by dimension   20.550741    4.122014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.455862  see above
  kinetic energy EKIN   =        15.149273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306589 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1849: real time      0.2199
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135957.72 KBytes
  max/ min on nodes  :       6950.88       4343.41

    ORTHCH:  cpu time      0.2234: real time      0.2250
     LOOP+:  cpu time      8.5932: real time      8.6927


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9518: real time      2.9750
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0758: real time      3.0999

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1569536E+00  (-0.3799039E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1974966 magnetization 

  free energy =  -0.179729885843E+04  energy without entropy=  -0.179729885842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0645
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0607: real time      1.0700
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4712: real time      1.4875

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2341306E-02  (-0.2436174E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1976391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.179730119973E+04  energy without entropy=  -0.179730119973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2841: real time      1.2941
    ORTHCH:  cpu time      0.0605: real time      0.0610
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7076: real time      1.7203

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5563073E-03  (-0.5581687E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1979351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622  0.6622

  free energy =  -0.179730175604E+04  energy without entropy=  -0.179730175603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2485: real time      0.2501
  RMM-DIIS:  cpu time      0.9248: real time      0.9314
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3078: real time      1.3167

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3413196E-04  (-0.6446060E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1979351 magnetization 

  free energy =  -0.179730179017E+04  energy without entropy=  -0.179730179017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0417: real time      0.0418
    FORNL :  cpu time      0.6495: real time      0.6541
    FORCOR:  cpu time      0.1267: real time      0.1271
    FORHAR:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30179017 eV

  energy  without entropy=    -1797.30179017  energy(sigma->0) =    -1797.30179017
 
 d Force =-0.1545698E+00[-0.223E+00,-0.859E-01]  d Energy =-0.1540717E+00-0.498E-03
 d Force =-0.6335174E+00[-0.919E+00,-0.348E+00]  d Ewald  =-0.6334653E+00-0.521E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1101


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.538998    1.197683
  FORCE total and by dimension   20.744484    4.016798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.301790  see above
  kinetic energy EKIN   =        14.995217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306574 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1918: real time      0.2061
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135964.64 KBytes
  max/ min on nodes  :       6951.88       4342.38

    ORTHCH:  cpu time      0.2293: real time      0.2308
     LOOP+:  cpu time      9.0498: real time      9.1389


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7517: real time      2.7720
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8789: real time      2.9000

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1448487E+00  (-0.3754481E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1979426 magnetization 

  free energy =  -0.179715690738E+04  energy without entropy=  -0.179715690737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0908
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.0264: real time      1.0335
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4671: real time      1.4768

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2240285E-02  (-0.2346079E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1972706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5214
  0.5214

  free energy =  -0.179715914767E+04  energy without entropy=  -0.179715914765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2796: real time      1.2896
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6901: real time      1.7026

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5178514E-03  (-0.5209604E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1970399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7154
  0.7154  0.7154

  free energy =  -0.179715966552E+04  energy without entropy=  -0.179715966550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8807: real time      0.8872
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2378: real time      1.2468

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2737879E-04  (-0.6674092E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1970399 magnetization 

  free energy =  -0.179715969290E+04  energy without entropy=  -0.179715969288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6232: real time      0.6266
    FORCOR:  cpu time      0.1010: real time      0.1049
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.15969290 eV

  energy  without entropy=    -1797.15969288  energy(sigma->0) =    -1797.15969289
 
 d Force =-0.1424601E+00[-0.209E+00,-0.756E-01]  d Energy =-0.1420973E+00-0.363E-03
 d Force =-0.4828986E+00[-0.762E+00,-0.204E+00]  d Ewald  =-0.4828759E+00-0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.392370    1.207775
  FORCE total and by dimension   20.919268    3.882183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.159693  see above
  kinetic energy EKIN   =        14.853222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306471 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1844: real time      0.2183
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135952.58 KBytes
  max/ min on nodes  :       6949.52       4341.21

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.6490: real time      8.7491


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7364: real time      2.7550
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8595: real time      2.8789

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1255576E+00  (-0.3052332E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1964325 magnetization 

  free energy =  -0.179703410789E+04  energy without entropy=  -0.179703410785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0290: real time      1.0359
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2188371E-02  (-0.2313339E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1964149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5072
  0.5072

  free energy =  -0.179703629627E+04  energy without entropy=  -0.179703629622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.2193: real time      1.2282
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6430

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5344089E-03  (-0.5398658E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1966770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447  0.7447

  free energy =  -0.179703683067E+04  energy without entropy=  -0.179703683063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.9144: real time      0.9214
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2713: real time      1.2807

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.2727278E-04  (-0.7359330E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1966770 magnetization 

  free energy =  -0.179703685795E+04  energy without entropy=  -0.179703685791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5785: real time      0.5817
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03685795 eV

  energy  without entropy=    -1797.03685791  energy(sigma->0) =    -1797.03685793
 
 d Force =-0.1232124E+00[-0.188E+00,-0.579E-01]  d Energy =-0.1228350E+00-0.377E-03
 d Force =-0.3115072E+00[-0.586E+00,-0.366E-01]  d Ewald  =-0.3115023E+00-0.491E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.231243    1.216324
  FORCE total and by dimension   21.067354    3.799113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.036858  see above
  kinetic energy EKIN   =        14.730396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306462 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1890: real time      0.2039
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       6950.02       4338.79

    ORTHCH:  cpu time      0.2535: real time      0.2548
     LOOP+:  cpu time      8.5708: real time      8.6489


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0645
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6997: real time      2.7196
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8282: real time      2.8489

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1002636E+00  (-0.3280106E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1956992 magnetization 

  free energy =  -0.179693656703E+04  energy without entropy=  -0.179693656692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1037
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.0499: real time      1.0574
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5015: real time      1.5116

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2103455E-02  (-0.2206250E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1952709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  0.5257

  free energy =  -0.179693867048E+04  energy without entropy=  -0.179693867038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2310
  RMM-DIIS:  cpu time      1.2210: real time      1.2299
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6329: real time      1.6464

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5160109E-03  (-0.5164579E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1951479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7370
  0.7370  0.7370

  free energy =  -0.179693918649E+04  energy without entropy=  -0.179693918639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2315
  RMM-DIIS:  cpu time      0.9342: real time      0.9423
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3055: real time      1.3164

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3425203E-04  (-0.6815583E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1951479 magnetization 

  free energy =  -0.179693922075E+04  energy without entropy=  -0.179693922064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5786: real time      0.5822
    FORCOR:  cpu time      0.1031: real time      0.1066
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.93922075 eV

  energy  without entropy=    -1796.93922064  energy(sigma->0) =    -1796.93922069
 
 d Force =-0.9799989E-01[-0.162E+00,-0.341E-01]  d Energy =-0.9763720E-01-0.363E-03
 d Force =-0.1285391E+00[-0.402E+00, 0.145E+00]  d Ewald  =-0.1285471E+00 0.799E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.214671    1.222435
  FORCE total and by dimension   21.173193    4.053003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.939221  see above
  kinetic energy EKIN   =        14.632663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306558 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1841: real time      0.2186
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.42 KBytes
  max/ min on nodes  :       6952.73       4338.28

    ORTHCH:  cpu time      0.2220: real time      0.2232
     LOOP+:  cpu time      8.6038: real time      8.7081


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.1315: real time      3.1542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2560: real time      3.2795

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7077132E-01  (-0.2858341E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1933246 magnetization 

  free energy =  -0.179686841517E+04  energy without entropy=  -0.179686841491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0256: real time      1.0338
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1987302E-02  (-0.2074495E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1936952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.179687040247E+04  energy without entropy=  -0.179687040220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.2148: real time      1.2267
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6245: real time      1.6402

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5075614E-03  (-0.5049018E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1940576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980  0.6980

  free energy =  -0.179687091003E+04  energy without entropy=  -0.179687090976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8728: real time      0.8805
    ORTHCH:  cpu time      0.0606: real time      0.0611
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2412

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3887323E-04  (-0.5741591E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1940576 magnetization 

  free energy =  -0.179687094891E+04  energy without entropy=  -0.179687094864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0609: real time      0.0613
    FORLOC:  cpu time      0.0435: real time      0.0437
    FORNL :  cpu time      0.6373: real time      0.6408
    FORCOR:  cpu time      0.1098: real time      0.1103
    FORHAR:  cpu time      0.0545: real time      0.0546
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.87094891 eV

  energy  without entropy=    -1796.87094864  energy(sigma->0) =    -1796.87094877
 
 d Force =-0.6858678E-01[-0.132E+00,-0.538E-02]  d Energy =-0.6827184E-01-0.315E-03
 d Force = 0.5477148E-01[-0.220E+00, 0.329E+00]  d Ewald  = 0.5475353E-01 0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0813


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.388201    1.225807
  FORCE total and by dimension   21.231602    4.230328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.870949  see above
  kinetic energy EKIN   =        14.564201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.306748 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2098: real time      0.2186
    FEWALD:  cpu time      0.0134: real time      0.0135

 real space projection operators:
  total allocation   :     135942.38 KBytes
  max/ min on nodes  :       6952.32       4337.05

    ORTHCH:  cpu time      0.2410: real time      0.2424
     LOOP+:  cpu time      9.0206: real time      9.1016


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8747: real time      2.8942
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0005: real time      3.0208

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3928343E-01  (-0.2641171E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1918359 magnetization 

  free energy =  -0.179683162661E+04  energy without entropy=  -0.179683162596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0270: real time      1.0341
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4412: real time      1.4507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895632E-02  (-0.1984602E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1919152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8241
  0.8241

  free energy =  -0.179683352224E+04  energy without entropy=  -0.179683352159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0798
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2238: real time      1.2326
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6674

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4728257E-03  (-0.4674165E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1921284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  0.8102  0.8102

  free energy =  -0.179683399506E+04  energy without entropy=  -0.179683399442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      0.8627: real time      0.8694
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2318

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4181278E-04  (-0.5431773E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1921284 magnetization 

  free energy =  -0.179683403688E+04  energy without entropy=  -0.179683403624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5846
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0517: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83403688 eV

  energy  without entropy=    -1796.83403624  energy(sigma->0) =    -1796.83403656
 
 d Force =-0.3715717E-01[-0.100E+00, 0.258E-01]  d Energy =-0.3691203E-01-0.245E-03
 d Force = 0.2265380E+00[-0.519E-01, 0.505E+00]  d Ewald  = 0.2265243E+00 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0749


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.492299    1.225964
  FORCE total and by dimension   21.234318    4.324889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.834037  see above
  kinetic energy EKIN   =        14.527016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.307020 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1848: real time      0.2188
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135943.40 KBytes
  max/ min on nodes  :       6953.79       4336.23

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6580: real time      8.7541


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7518: real time      2.7714
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8738: real time      2.8942

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7989872E-02  (-0.2470987E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1892280 magnetization 

  free energy =  -0.179682600519E+04  energy without entropy=  -0.179682600374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.0510: real time      1.0586
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4612: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1796763E-02  (-0.1872287E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1899092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405

  free energy =  -0.179682780196E+04  energy without entropy=  -0.179682780047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.2756: real time      1.2871
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0604: real time      0.0611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6993: real time      1.7140

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4188380E-03  (-0.4165750E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1904503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788  0.6788

  free energy =  -0.179682822079E+04  energy without entropy=  -0.179682821932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2598: real time      0.2618
  RMM-DIIS:  cpu time      0.9337: real time      0.9422
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3302: real time      1.3417

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3996873E-04  (-0.5122755E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1904503 magnetization 

  free energy =  -0.179682826076E+04  energy without entropy=  -0.179682825930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0980: real time      0.0987
    FORLOC:  cpu time      0.0450: real time      0.0452
    FORNL :  cpu time      0.6697: real time      0.6745
    FORCOR:  cpu time      0.1149: real time      0.1157
    FORHAR:  cpu time      0.0584: real time      0.0586
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82826076 eV

  energy  without entropy=    -1796.82825930  energy(sigma->0) =    -1796.82826003
 
 d Force =-0.6048471E-02[-0.694E-01, 0.573E-01]  d Energy =-0.5776115E-02-0.272E-03
 d Force = 0.3750616E+00[ 0.899E-01, 0.660E+00]  d Ewald  = 0.3750510E+00 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.517992    1.223150
  FORCE total and by dimension   21.185575    4.328715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.828261  see above
  kinetic energy EKIN   =        14.520795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.307466 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   384.857
 mean temperature <T/S>/<1/S>  :   384.857

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.2095: real time      0.2244
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135927.43 KBytes
  max/ min on nodes  :       6952.16       4332.79

    ORTHCH:  cpu time      0.2451: real time      0.2465
     LOOP+:  cpu time      8.9189: real time      9.0046


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      3.0653: real time      3.0898
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2024: real time      3.2280

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2054434E-01  (-0.2036261E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1871119 magnetization 

  free energy =  -0.179684876513E+04  energy without entropy=  -0.179684876199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0689
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.3271: real time      0.3292
  RMM-DIIS:  cpu time      1.1107: real time      1.1205
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0612: real time      0.0619
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6563

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629237E-02  (-0.1670614E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1876481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  0.5242

  free energy =  -0.179685039437E+04  energy without entropy=  -0.179685039123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2609: real time      0.2630
  RMM-DIIS:  cpu time      1.3681: real time      1.4253
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0600: real time      0.0605
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8275: real time      1.8881

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3993515E-03  (-0.3987976E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1880536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5634
  0.5634  0.5634

  free energy =  -0.179685079372E+04  energy without entropy=  -0.179685079058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0633
    SETDIJ:  cpu time      0.0132: real time      0.0136
    EDDIAG:  cpu time      0.2605: real time      0.2626
  RMM-DIIS:  cpu time      0.9146: real time      0.9231
    ORTHCH:  cpu time      0.0607: real time      0.0613
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3118: real time      1.3244

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3445733E-04  (-0.4600865E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1880536 magnetization 

  free energy =  -0.179685082818E+04  energy without entropy=  -0.179685082504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0605: real time      0.0609
    FORLOC:  cpu time      0.0436: real time      0.0438
    FORNL :  cpu time      0.6525: real time      0.6576
    FORCOR:  cpu time      0.1132: real time      0.1137
    FORHAR:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.85082818 eV

  energy  without entropy=    -1796.85082504  energy(sigma->0) =    -1796.85082661
 
 d Force = 0.2222594E-01[-0.421E-01, 0.866E-01]  d Energy = 0.2256742E-01-0.341E-03
 d Force = 0.4898939E+00[ 0.196E+00, 0.784E+00]  d Ewald  = 0.4898926E+00 0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.464938    1.217760
  FORCE total and by dimension   21.092220    4.240862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.850828  see above
  kinetic energy EKIN   =        14.542717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.308111 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2082: real time      0.2163
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135930.12 KBytes
  max/ min on nodes  :       6954.52       4333.82

    ORTHCH:  cpu time      0.2526: real time      0.2543
     LOOP+:  cpu time      9.4802: real time      9.6202


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0634
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.0833: real time      3.1070
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0611: real time      0.0618
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2236: real time      3.2491

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4382907E-01  (-0.2188149E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1842855 magnetization 

  free energy =  -0.179689462280E+04  energy without entropy=  -0.179689461634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2602: real time      0.2622
  RMM-DIIS:  cpu time      1.1181: real time      1.1281
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0614: real time      0.0620
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6045: real time      1.6183

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666789E-02  (-0.1738322E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1854254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  0.4444

  free energy =  -0.179689628959E+04  energy without entropy=  -0.179689628307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.3206: real time      0.3233
  RMM-DIIS:  cpu time      1.3349: real time      1.3462
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0603: real time      0.0607
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8523: real time      1.8676

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4034392E-03  (-0.4076400E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1862124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980  0.6980

  free energy =  -0.179689669302E+04  energy without entropy=  -0.179689668651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2564: real time      0.2580
  RMM-DIIS:  cpu time      0.8855: real time      0.8919
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2753: real time      1.2842

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1869295E-04  (-0.5002506E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1862124 magnetization 

  free energy =  -0.179689671172E+04  energy without entropy=  -0.179689670524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0404: real time      0.0405
    FORNL :  cpu time      0.6051: real time      0.6086
    FORCOR:  cpu time      0.1053: real time      0.1058
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.89671172 eV

  energy  without entropy=    -1796.89670524  energy(sigma->0) =    -1796.89670848
 
 d Force = 0.4556745E-01[-0.202E-01, 0.111E+00]  d Energy = 0.4588354E-01-0.316E-03
 d Force = 0.5628196E+00[ 0.258E+00, 0.867E+00]  d Ewald  = 0.5628248E+00-0.518E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.337830    1.210259
  FORCE total and by dimension   20.962299    4.064711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.896712  see above
  kinetic energy EKIN   =        14.587882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.308829 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1944: real time      0.2015
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135943.13 KBytes
  max/ min on nodes  :       6957.96       4334.66

    ORTHCH:  cpu time      0.2286: real time      0.2301
     LOOP+:  cpu time      9.3428: real time      9.4250


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7263: real time      2.7456
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8510: real time      2.8712

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6030086E-01  (-0.2315088E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1824726 magnetization 

  free energy =  -0.179695699388E+04  energy without entropy=  -0.179695698110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0287: real time      1.0357
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940656E-02  (-0.2018798E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1833401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4656
  0.4656

  free energy =  -0.179695893454E+04  energy without entropy=  -0.179695892193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2996: real time      1.3086
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7115: real time      1.7230

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5206464E-03  (-0.5224644E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1838804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.179695945518E+04  energy without entropy=  -0.179695944254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2349: real time      0.2363
  RMM-DIIS:  cpu time      0.8803: real time      0.8878
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2435: real time      1.2532

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2650322E-04  (-0.5929556E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1838804 magnetization 

  free energy =  -0.179695948169E+04  energy without entropy=  -0.179695946897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5840
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.95948169 eV

  energy  without entropy=    -1796.95946897  energy(sigma->0) =    -1796.95947533
 
 d Force = 0.6241800E-01[-0.523E-02, 0.130E+00]  d Energy = 0.6276997E-01-0.352E-03
 d Force = 0.5888883E+00[ 0.273E+00, 0.905E+00]  d Ewald  = 0.5888977E+00-0.935E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.149523    1.201701
  FORCE total and by dimension   20.814067    3.811122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.959482  see above
  kinetic energy EKIN   =        14.649842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.309639 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1866: real time      0.2315
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       6955.06       4331.80

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5895: real time      8.6959


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8694: real time      2.8902
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9939: real time      3.0156

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6986445E-01  (-0.3211645E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1801670 magnetization 

  free energy =  -0.179702931963E+04  energy without entropy=  -0.179702929564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0899
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0621: real time      1.0720
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5026: real time      1.5150

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2017101E-02  (-0.2088048E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1814142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582

  free energy =  -0.179703133673E+04  energy without entropy=  -0.179703131303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2337
  RMM-DIIS:  cpu time      1.2856: real time      1.2950
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6942: real time      1.7086

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4930351E-03  (-0.4919970E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1821284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.179703182977E+04  energy without entropy=  -0.179703180607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.8778: real time      0.8843
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2350: real time      1.2441

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3649064E-04  (-0.6201908E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1821284 magnetization 

  free energy =  -0.179703186626E+04  energy without entropy=  -0.179703184254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5798: real time      0.5840
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03186626 eV

  energy  without entropy=    -1797.03184254  energy(sigma->0) =    -1797.03185440
 
 d Force = 0.7202434E-01[ 0.263E-02, 0.141E+00]  d Energy = 0.7238457E-01-0.360E-03
 d Force = 0.5667879E+00[ 0.240E+00, 0.894E+00]  d Ewald  = 0.5667919E+00-0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.1054


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.110289    1.192689
  FORCE total and by dimension   20.657973    3.491503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.031866  see above
  kinetic energy EKIN   =        14.721388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.310478 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.2207: real time      0.2273
    FEWALD:  cpu time      0.0324: real time      0.0325

 real space projection operators:
  total allocation   :     135937.66 KBytes
  max/ min on nodes  :       6953.95       4330.54

    ORTHCH:  cpu time      0.2570: real time      0.2585
     LOOP+:  cpu time      8.8751: real time      8.9650


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7307: real time      2.7508
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8533: real time      2.8743

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7199932E-01  (-0.2957695E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1785141 magnetization 

  free energy =  -0.179710382909E+04  energy without entropy=  -0.179710378707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0271: real time      1.0356
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4486

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2007233E-02  (-0.2089437E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1794756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  0.7494

  free energy =  -0.179710583632E+04  energy without entropy=  -0.179710579490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.3058: real time      1.3167
    ORTHCH:  cpu time      0.0601: real time      0.0606
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7335: real time      1.7473

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5181220E-03  (-0.5125103E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1799332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169  0.7169

  free energy =  -0.179710635444E+04  energy without entropy=  -0.179710631286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0650
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2618: real time      0.2636
  RMM-DIIS:  cpu time      0.9437: real time      0.9507
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3452: real time      1.3550

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4447716E-04  (-0.5707000E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1799332 magnetization 

  free energy =  -0.179710639892E+04  energy without entropy=  -0.179710635729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0591
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6303: real time      0.6360
    FORCOR:  cpu time      0.1251: real time      0.1256
    FORHAR:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.10639892 eV

  energy  without entropy=    -1797.10635729  energy(sigma->0) =    -1797.10637810
 
 d Force = 0.7428761E-01[ 0.312E-02, 0.145E+00]  d Energy = 0.7453266E-01-0.245E-03
 d Force = 0.4986676E+00[ 0.161E+00, 0.836E+00]  d Ewald  = 0.4986747E+00-0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.153126    1.184146
  FORCE total and by dimension   20.510010    3.122712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.106399  see above
  kinetic energy EKIN   =        14.795220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.311179 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1888: real time      0.2236
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135941.84 KBytes
  max/ min on nodes  :       6956.49       4327.53

    ORTHCH:  cpu time      0.2338: real time      0.2352
     LOOP+:  cpu time      8.8099: real time      8.9147


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7382: real time      2.7574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8634: real time      2.8834

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6737556E-01  (-0.2824991E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1767128 magnetization 

  free energy =  -0.179717373000E+04  energy without entropy=  -0.179717366038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0254: real time      1.0327
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4632: real time      1.4730

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1977285E-02  (-0.2069758E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1780989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  0.7685

  free energy =  -0.179717570728E+04  energy without entropy=  -0.179717563747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2156: real time      1.2275
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6256: real time      1.6400

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4773954E-03  (-0.4755854E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1787383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117  0.6117

  free energy =  -0.179717618468E+04  energy without entropy=  -0.179717611447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8586: real time      0.8646
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2172: real time      1.2256

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4607367E-04  (-0.5632888E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1787383 magnetization 

  free energy =  -0.179717623075E+04  energy without entropy=  -0.179717616056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5841
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.17623075 eV

  energy  without entropy=    -1797.17616056  energy(sigma->0) =    -1797.17619566
 
 d Force = 0.6951426E-01[-0.326E-02, 0.142E+00]  d Energy = 0.6983183E-01-0.318E-03
 d Force = 0.3903572E+00[ 0.444E-01, 0.736E+00]  d Ewald  = 0.3903582E+00-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.145172    1.176874
  FORCE total and by dimension   20.384059    3.005491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.176231  see above
  kinetic energy EKIN   =        14.864338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.311893 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1929: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.96 KBytes
  max/ min on nodes  :       6958.82       4325.15

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5143: real time      8.5862


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8611: real time      2.8821
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9866: real time      3.0084

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5627817E-01  (-0.2604692E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1766089 magnetization 

  free energy =  -0.179723246285E+04  energy without entropy=  -0.179723234710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0410: real time      1.0485
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4637

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2117767E-02  (-0.2181136E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1771155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.179723458062E+04  energy without entropy=  -0.179723446575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2232: real time      1.2326
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6340: real time      1.6460

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5644569E-03  (-0.5658471E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1771107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110  0.6110

  free energy =  -0.179723514507E+04  energy without entropy=  -0.179723503013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2942: real time      0.2958
  RMM-DIIS:  cpu time      0.8654: real time      0.8723
    ORTHCH:  cpu time      0.0988: real time      0.0992
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3282: real time      1.3377

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4278765E-04  (-0.5793252E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1771107 magnetization 

  free energy =  -0.179723518786E+04  energy without entropy=  -0.179723507290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0631: real time      0.0634
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5876: real time      0.5913
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.23518786 eV

  energy  without entropy=    -1797.23507290  energy(sigma->0) =    -1797.23513038
 
 d Force = 0.5860412E-01[-0.155E-01, 0.133E+00]  d Energy = 0.5895711E-01-0.353E-03
 d Force = 0.2503864E+00[-0.102E+00, 0.603E+00]  d Ewald  = 0.2503874E+00-0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.083652    1.171214
  FORCE total and by dimension   20.286026    3.039517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.235188  see above
  kinetic energy EKIN   =        14.922621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.312566 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1826: real time      0.2197
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135939.52 KBytes
  max/ min on nodes  :       6963.31       4324.23

    ORTHCH:  cpu time      0.2420: real time      0.2438
     LOOP+:  cpu time      8.7722: real time      8.8752


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0125: real time      0.0128
     EDDAV:  cpu time      3.1521: real time      3.1753
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2846: real time      3.3091

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4023717E-01  (-0.3709351E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1745383 magnetization 

  free energy =  -0.179727538224E+04  energy without entropy=  -0.179727519807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0643
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0377: real time      1.0448
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4542: real time      1.4684

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2480777E-02  (-0.2600270E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1759419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5825
  0.5825

  free energy =  -0.179727786302E+04  energy without entropy=  -0.179727767822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.2223: real time      1.2308
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6471

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.6664466E-03  (-0.6663192E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1766980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  0.7463  0.7463

  free energy =  -0.179727852947E+04  energy without entropy=  -0.179727834466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2320: real time      0.2333
  RMM-DIIS:  cpu time      0.9236: real time      0.9306
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2852: real time      1.2945

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.3779458E-04  (-0.7348423E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1766980 magnetization 

  free energy =  -0.179727856726E+04  energy without entropy=  -0.179727838359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5861: real time      0.5893
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.27856726 eV

  energy  without entropy=    -1797.27838359  energy(sigma->0) =    -1797.27847542
 
 d Force = 0.4305017E-01[-0.318E-01, 0.118E+00]  d Energy = 0.4337940E-01-0.329E-03
 d Force = 0.8903828E-01[-0.267E+00, 0.445E+00]  d Ewald  = 0.8903077E-01 0.751E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.965376    1.167151
  FORCE total and by dimension   20.215643    3.020846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.278567  see above
  kinetic energy EKIN   =        14.965435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.313132 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1900: real time      0.1996
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135953.81 KBytes
  max/ min on nodes  :       6966.04       4321.56

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.0080: real time      9.0864


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0873
    SETDIJ:  cpu time      0.0224: real time      0.0224
     EDDAV:  cpu time      2.8499: real time      2.8690
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0136: real time      3.0337

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2162552E-01  (-0.3920745E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1758449 magnetization 

  free energy =  -0.179730015499E+04  energy without entropy=  -0.179729986569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0952
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0255: real time      1.0326
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4822

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2334071E-02  (-0.2424603E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1758680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5409
  0.5409

  free energy =  -0.179730248906E+04  energy without entropy=  -0.179730220125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2079: real time      1.2165
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6338

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5415889E-03  (-0.5386047E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1756498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279  0.7279

  free energy =  -0.179730303065E+04  energy without entropy=  -0.179730274274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2288
  RMM-DIIS:  cpu time      0.9108: real time      0.9170
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2664: real time      1.2750

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.3814027E-04  (-0.6986473E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1756498 magnetization 

  free energy =  -0.179730306879E+04  energy without entropy=  -0.179730278168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0531
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5835
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30306879 eV

  energy  without entropy=    -1797.30278168  energy(sigma->0) =    -1797.30292523
 
 d Force = 0.2417875E-01[-0.514E-01, 0.997E-01]  d Energy = 0.2450153E-01-0.323E-03
 d Force =-0.8264787E-01[-0.440E+00, 0.275E+00]  d Ewald  =-0.8265125E-01 0.338E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.794790    1.165153
  FORCE total and by dimension   20.181050    2.947295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.303069  see above
  kinetic energy EKIN   =        14.989475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.313594 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1846: real time      0.2213
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135956.72 KBytes
  max/ min on nodes  :       6967.72       4318.70

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.7125: real time      8.8101


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6861: real time      2.7045
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8100: real time      2.8293

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8988962E-03  (-0.3270072E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1748553 magnetization 

  free energy =  -0.179730392955E+04  energy without entropy=  -0.179730348495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0797: real time      1.0872
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2178342E-02  (-0.2252940E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1756195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5209
  0.5209

  free energy =  -0.179730610789E+04  energy without entropy=  -0.179730566473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0578
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2320: real time      0.2342
  RMM-DIIS:  cpu time      1.2129: real time      1.2218
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6387

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5265633E-03  (-0.5264224E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1759844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253  0.6253

  free energy =  -0.179730663445E+04  energy without entropy=  -0.179730619202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      0.9026: real time      0.9088
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2614: real time      1.2702

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.4052032E-04  (-0.6644099E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1759844 magnetization 

  free energy =  -0.179730667497E+04  energy without entropy=  -0.179730623383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6121: real time      0.6154
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30667497 eV

  energy  without entropy=    -1797.30623383  energy(sigma->0) =    -1797.30645440
 
 d Force = 0.3277648E-02[-0.725E-01, 0.791E-01]  d Energy = 0.3606181E-02-0.329E-03
 d Force =-0.2531959E+00[-0.610E+00, 0.103E+00]  d Ewald  =-0.2531904E+00-0.553E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.572675    1.165074
  FORCE total and by dimension   20.179673    2.903892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.306675  see above
  kinetic energy EKIN   =        14.992711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.313964 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   383.016
 mean temperature <T/S>/<1/S>  :   383.016

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1945: real time      0.2157
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135959.34 KBytes
  max/ min on nodes  :       6969.85       4315.15

    ORTHCH:  cpu time      0.2214: real time      0.2227
     LOOP+:  cpu time      8.5631: real time      8.6439


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8071: real time      2.8362
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9307: real time      2.9606

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2083835E-01  (-0.3620578E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1766063 magnetization 

  free energy =  -0.179728579610E+04  energy without entropy=  -0.179728512533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0820
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0748: real time      1.0828
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5069: real time      1.5174

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2564429E-02  (-0.2670443E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1761707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  0.5643

  free energy =  -0.179728836053E+04  energy without entropy=  -0.179728769744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2268: real time      1.2360
    ORTHCH:  cpu time      0.0578: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6396: real time      1.6522

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6743098E-03  (-0.6743636E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1756227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.179728903484E+04  energy without entropy=  -0.179728837259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      1.0131: real time      1.0214
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3711: real time      1.3819

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.4596575E-04  (-0.7355248E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1756227 magnetization 

  free energy =  -0.179728908080E+04  energy without entropy=  -0.179728842031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0601: real time      0.0605
    FORLOC:  cpu time      0.0431: real time      0.0433
    FORNL :  cpu time      0.6342: real time      0.6376
    FORCOR:  cpu time      0.1077: real time      0.1127
    FORHAR:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28908080 eV

  energy  without entropy=    -1797.28842031  energy(sigma->0) =    -1797.28875056
 
 d Force =-0.1804123E-01[-0.937E-01, 0.576E-01]  d Energy =-0.1759417E-01-0.447E-03
 d Force =-0.4122014E+00[-0.765E+00,-0.591E-01]  d Ewald  =-0.4121955E+00-0.590E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.297281    1.166805
  FORCE total and by dimension   20.209660    3.135972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.289081  see above
  kinetic energy EKIN   =        14.974721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.314360 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1907: real time      0.2251
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135973.18 KBytes
  max/ min on nodes  :       6970.77       4318.42

    ORTHCH:  cpu time      0.2348: real time      0.2361
     LOOP+:  cpu time      8.8820: real time      8.9965


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.7844: real time      2.8049
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9112: real time      2.9326

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4114425E-01  (-0.3952542E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1755379 magnetization 

  free energy =  -0.179724789059E+04  energy without entropy=  -0.179724692770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0583: real time      1.0659
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4833

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2624434E-02  (-0.2766337E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1762586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.179725051502E+04  energy without entropy=  -0.179724955644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2206: real time      1.2297
    ORTHCH:  cpu time      0.0892: real time      0.0895
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0676: real time      0.0680
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6788: real time      1.6909

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6658941E-03  (-0.6595131E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1765987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064  0.7064

  free energy =  -0.179725118092E+04  energy without entropy=  -0.179725022180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2439: real time      0.2454
  RMM-DIIS:  cpu time      0.9171: real time      0.9241
    ORTHCH:  cpu time      0.0678: real time      0.0682
       DOS:  cpu time      0.0185: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time      1.3180: real time      1.3275

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.5211960E-04  (-0.7700790E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1765987 magnetization 

  free energy =  -0.179725123304E+04  energy without entropy=  -0.179725027639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.3343: real time      0.3357
    FORLOC:  cpu time      0.2321: real time      0.2328
    FORNL :  cpu time      0.6212: real time      0.6249
    FORCOR:  cpu time      0.1115: real time      0.1119
    FORHAR:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.25123304 eV

  energy  without entropy=    -1797.25027639  energy(sigma->0) =    -1797.25075471
 
 d Force =-0.3825178E-01[-0.113E+00, 0.368E-01]  d Energy =-0.3784777E-01-0.404E-03
 d Force =-0.5504135E+00[-0.898E+00,-0.202E+00]  d Ewald  =-0.5503983E+00-0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0805


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.440379    1.169934
  FORCE total and by dimension   20.263847    3.334998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.251233  see above
  kinetic energy EKIN   =        14.936598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.314635 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1992: real time      0.2079
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135965.67 KBytes
  max/ min on nodes  :       6971.82       4319.58

    ORTHCH:  cpu time      0.2382: real time      0.2396
     LOOP+:  cpu time      9.2833: real time      9.3591


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8146: real time      2.8354
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9638

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5862105E-01  (-0.3297864E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1776739 magnetization 

  free energy =  -0.179719255987E+04  energy without entropy=  -0.179719122509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0807
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0260: real time      1.0335
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4687

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311139E-02  (-0.2416806E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1771317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.179719487101E+04  energy without entropy=  -0.179719354056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2217: real time      1.2305
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6340: real time      1.6452

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5639609E-03  (-0.5605748E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1765759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744  0.6744

  free energy =  -0.179719543497E+04  energy without entropy=  -0.179719410497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.9850: real time      0.9920
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3419: real time      1.3511

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.4865822E-04  (-0.6663186E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1765759 magnetization 

  free energy =  -0.179719548363E+04  energy without entropy=  -0.179719415651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5894
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19548363 eV

  energy  without entropy=    -1797.19415651  energy(sigma->0) =    -1797.19482007
 
 d Force =-0.5618150E-01[-0.131E+00, 0.182E-01]  d Energy =-0.5574941E-01-0.432E-03
 d Force =-0.6611508E+00[-0.100E+01,-0.319E+00]  d Ewald  =-0.6611224E+00-0.284E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.583221    1.174704
  FORCE total and by dimension   20.346464    3.491945
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.195484  see above
  kinetic energy EKIN   =        14.880619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.314865 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1861: real time      0.2368
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135965.77 KBytes
  max/ min on nodes  :       6975.24       4320.07

    ORTHCH:  cpu time      0.2251: real time      0.2267
     LOOP+:  cpu time      8.7200: real time      8.8347


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8154: real time      2.8354
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9415: real time      2.9624

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7333450E-01  (-0.3600990E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1772328 magnetization 

  free energy =  -0.179712210046E+04  energy without entropy=  -0.179712035234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.0720: real time      1.0796
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4898

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2319457E-02  (-0.2418661E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1776962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769

  free energy =  -0.179712441992E+04  energy without entropy=  -0.179712267749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2985: real time      1.3180
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7203: real time      1.7427

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5406567E-03  (-0.5373960E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1777998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887  0.6887

  free energy =  -0.179712496058E+04  energy without entropy=  -0.179712321818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2531: real time      0.2548
  RMM-DIIS:  cpu time      0.9309: real time      0.9377
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3193: real time      1.3286

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.4773039E-04  (-0.6812828E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1777998 magnetization 

  free energy =  -0.179712500831E+04  energy without entropy=  -0.179712327003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0404: real time      0.0406
    FORNL :  cpu time      0.6079: real time      0.6114
    FORCOR:  cpu time      0.1044: real time      0.1048
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12500831 eV

  energy  without entropy=    -1797.12327003  energy(sigma->0) =    -1797.12413917
 
 d Force =-0.7081045E-01[-0.144E+00, 0.259E-02]  d Energy =-0.7047532E-01-0.335E-03
 d Force =-0.7396796E+00[-0.107E+01,-0.405E+00]  d Ewald  =-0.7396434E+00-0.363E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.680839    1.180685
  FORCE total and by dimension   20.450061    3.602430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.125008  see above
  kinetic energy EKIN   =        14.810067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.314941 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1915: real time      0.2066
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135964.73 KBytes
  max/ min on nodes  :       6977.05       4321.71

    ORTHCH:  cpu time      0.2286: real time      0.2309
     LOOP+:  cpu time      8.8456: real time      8.9340


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9501: real time      2.9698
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0751: real time      3.0958

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8417435E-01  (-0.3020770E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1793272 magnetization 

  free energy =  -0.179704078623E+04  energy without entropy=  -0.179703865943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0636
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2295
  RMM-DIIS:  cpu time      1.0292: real time      1.0363
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4534

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2533563E-02  (-0.2631534E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1786864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744

  free energy =  -0.179704331979E+04  energy without entropy=  -0.179704117691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2317
  RMM-DIIS:  cpu time      1.2321: real time      1.2407
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6436: real time      1.6552

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.6811348E-03  (-0.6831600E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1780100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370  0.6370

  free energy =  -0.179704400092E+04  energy without entropy=  -0.179704186536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2846: real time      0.2866
  RMM-DIIS:  cpu time      0.8926: real time      0.8990
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3049: real time      1.3141

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.4298687E-04  (-0.6917185E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1780100 magnetization 

  free energy =  -0.179704404391E+04  energy without entropy=  -0.179704191141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5860
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.04404391 eV

  energy  without entropy=    -1797.04191141  energy(sigma->0) =    -1797.04297766
 
 d Force =-0.8140730E-01[-0.154E+00,-0.898E-02]  d Energy =-0.8096440E-01-0.443E-03
 d Force =-0.7844026E+00[-0.111E+01,-0.456E+00]  d Ewald  =-0.7843384E+00-0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.729880    1.187386
  FORCE total and by dimension   20.566134    3.663255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.044044  see above
  kinetic energy EKIN   =        14.728954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315090 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1915: real time      0.2015
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135973.20 KBytes
  max/ min on nodes  :       6979.45       4324.35

    ORTHCH:  cpu time      0.2542: real time      0.2555
     LOOP+:  cpu time      8.8408: real time      8.9181


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8347: real time      2.8540
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9647: real time      2.9848

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9040141E-01  (-0.3634218E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1790175 magnetization 

  free energy =  -0.179695359952E+04  energy without entropy=  -0.179695117086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0917
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0278: real time      1.0352
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4713: real time      1.4814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2639418E-02  (-0.2753688E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1792755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  0.5146

  free energy =  -0.179695623893E+04  energy without entropy=  -0.179695379452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2356: real time      0.2372
  RMM-DIIS:  cpu time      1.2228: real time      1.2335
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6399: real time      1.6534

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6901932E-03  (-0.6889434E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1793407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.179695692913E+04  energy without entropy=  -0.179695448884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      0.9213: real time      0.9283
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.2803: real time      1.2898

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.3915000E-04  (-0.7705110E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1793407 magnetization 

  free energy =  -0.179695696828E+04  energy without entropy=  -0.179695453355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5784: real time      0.5815
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.95696828 eV

  energy  without entropy=    -1796.95453355  energy(sigma->0) =    -1796.95575091
 
 d Force =-0.8754028E-01[-0.159E+00,-0.163E-01]  d Energy =-0.8707563E-01-0.465E-03
 d Force =-0.7960184E+00[-0.112E+01,-0.474E+00]  d Ewald  =-0.7959392E+00-0.791E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.724668    1.194402
  FORCE total and by dimension   20.687657    3.668893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.956968  see above
  kinetic energy EKIN   =        14.641723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315245 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1850: real time      0.2219
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135971.65 KBytes
  max/ min on nodes  :       6980.27       4323.46

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.6880: real time      8.7873


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8873: real time      2.9085
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0115: real time      3.0335

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.9099801E-01  (-0.3273971E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1816981 magnetization 

  free energy =  -0.179686593112E+04  energy without entropy=  -0.179686336422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0219: real time      1.0298
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2122166E-02  (-0.2242838E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1805852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5226
  0.5226

  free energy =  -0.179686805329E+04  energy without entropy=  -0.179686542575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2408: real time      0.2426
  RMM-DIIS:  cpu time      1.3425: real time      1.3547
    ORTHCH:  cpu time      0.0599: real time      0.0604
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7783: real time      1.7940

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5274076E-03  (-0.5294593E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1795089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7476
  0.7476  0.7476

  free energy =  -0.179686858070E+04  energy without entropy=  -0.179686597020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0622
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2590: real time      0.2611
  RMM-DIIS:  cpu time      1.0022: real time      1.0112
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3985: real time      1.4108

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.2497510E-04  (-0.6396632E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1795089 magnetization 

  free energy =  -0.179686860567E+04  energy without entropy=  -0.179686599989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0616: real time      0.0620
    FORLOC:  cpu time      0.0447: real time      0.0449
    FORNL :  cpu time      0.7034: real time      0.7139
    FORCOR:  cpu time      0.1124: real time      0.1128
    FORHAR:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.86860567 eV

  energy  without entropy=    -1796.86599989  energy(sigma->0) =    -1796.86730278
 
 d Force =-0.8881539E-01[-0.159E+00,-0.188E-01]  d Energy =-0.8836261E-01-0.453E-03
 d Force =-0.7779460E+00[-0.110E+01,-0.460E+00]  d Ewald  =-0.7778406E+00-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0903


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.748897    1.201345
  FORCE total and by dimension   20.807900    3.624006
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.868606  see above
  kinetic energy EKIN   =        14.553212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315394 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1967: real time      0.2263
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135968.98 KBytes
  max/ min on nodes  :       6980.09       4323.29

    ORTHCH:  cpu time      0.2416: real time      0.2430
     LOOP+:  cpu time      9.1530: real time      9.2696


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0628
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      3.1563: real time      3.1826
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2957: real time      3.3231

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.8756862E-01  (-0.2496297E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1801348 magnetization 

  free energy =  -0.179678101208E+04  energy without entropy=  -0.179677841340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1089
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.3046: real time      0.3076
  RMM-DIIS:  cpu time      1.1406: real time      1.1538
    ORTHCH:  cpu time      0.0621: real time      0.0624
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6926: real time      1.7104

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2039001E-02  (-0.2132299E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1802625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.179678305108E+04  energy without entropy=  -0.179678046647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2635: real time      0.2652
  RMM-DIIS:  cpu time      1.3651: real time      1.3748
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0608: real time      0.0612
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8264: real time      1.8391

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5391541E-03  (-0.5439879E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1802779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803  0.6803

  free energy =  -0.179678359023E+04  energy without entropy=  -0.179678099916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2550: real time      0.2566
  RMM-DIIS:  cpu time      0.9048: real time      0.9120
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2932: real time      1.3031

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2559826E-04  (-0.5450735E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1802779 magnetization 

  free energy =  -0.179678361583E+04  energy without entropy=  -0.179678102234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6036: real time      0.6070
    FORCOR:  cpu time      0.1052: real time      0.1057
    FORHAR:  cpu time      0.0511: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78361583 eV

  energy  without entropy=    -1796.78102234  energy(sigma->0) =    -1796.78231908
 
 d Force =-0.8540652E-01[-0.154E+00,-0.164E-01]  d Energy =-0.8498984E-01-0.417E-03
 d Force =-0.7356521E+00[-0.105E+01,-0.421E+00]  d Ewald  =-0.7355292E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.851184    1.207768
  FORCE total and by dimension   20.919161    3.525986
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.783616  see above
  kinetic energy EKIN   =        14.468086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315530 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2365: real time      0.2432
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135960.15 KBytes
  max/ min on nodes  :       6981.84       4325.66

    ORTHCH:  cpu time      0.2301: real time      0.2314
     LOOP+:  cpu time      9.5360: real time      9.6215


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8850: real time      2.9046
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0104: real time      3.0309

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.7995526E-01  (-0.3494385E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1812361 magnetization 

  free energy =  -0.179670363497E+04  energy without entropy=  -0.179670123862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0254: real time      1.0325
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2157328E-02  (-0.2239969E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1808081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.179670579230E+04  energy without entropy=  -0.179670333927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.7818: real time      1.7957
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1920: real time      2.2083

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5294117E-03  (-0.5251264E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1800181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  0.7541  0.7541

  free energy =  -0.179670632171E+04  energy without entropy=  -0.179670389140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2244: real time      0.2259
  RMM-DIIS:  cpu time      0.8638: real time      0.8703
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2170: real time      1.2258

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4091404E-04  (-0.5889054E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1800181 magnetization 

  free energy =  -0.179670636262E+04  energy without entropy=  -0.179670393095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5928
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.70636262 eV

  energy  without entropy=    -1796.70393095  energy(sigma->0) =    -1796.70514679
 
 d Force =-0.7768116E-01[-0.146E+00,-0.971E-02]  d Energy =-0.7725321E-01-0.428E-03
 d Force =-0.6765968E+00[-0.990E+00,-0.363E+00]  d Ewald  =-0.6764464E+00-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0871


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.930748    1.213594
  FORCE total and by dimension   21.020067    3.388190
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.706363  see above
  kinetic energy EKIN   =        14.390645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315717 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1861: real time      0.2139
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.66 KBytes
  max/ min on nodes  :       6983.08       4327.80

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      9.2019: real time      9.3112


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7907: real time      2.8115
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0802: real time      0.0806
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      2.9497: real time      2.9717

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6869142E-01  (-0.2948919E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1812473 magnetization 

  free energy =  -0.179663763029E+04  energy without entropy=  -0.179663550035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7722: real time      0.7745
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2469: real time      0.2488
  RMM-DIIS:  cpu time      1.0805: real time      1.0906
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2309: real time      2.2460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2095281E-02  (-0.2204098E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1809115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  0.7686

  free energy =  -0.179663972557E+04  energy without entropy=  -0.179663762204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2397: real time      0.2411
  RMM-DIIS:  cpu time      1.2342: real time      1.2433
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6592: real time      1.6709

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4890976E-03  (-0.4868356E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1804188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.7192  0.7192

  free energy =  -0.179664021467E+04  energy without entropy=  -0.179663810930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2712: real time      0.2727
  RMM-DIIS:  cpu time      0.8781: real time      0.8848
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2785: real time      1.2877

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4495616E-04  (-0.5951569E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1804188 magnetization 

  free energy =  -0.179664025962E+04  energy without entropy=  -0.179663815088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6196: real time      0.6230
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.64025962 eV

  energy  without entropy=    -1796.63815088  energy(sigma->0) =    -1796.63920525
 
 d Force =-0.6644418E-01[-0.134E+00, 0.101E-02]  d Energy =-0.6610300E-01-0.341E-03
 d Force =-0.6091880E+00[-0.923E+00,-0.295E+00]  d Ewald  =-0.6090139E+00-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.994272    1.218149
  FORCE total and by dimension   21.098956    3.314746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.640260  see above
  kinetic energy EKIN   =        14.324387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.315873 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   379.594
 mean temperature <T/S>/<1/S>  :   379.594

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1969: real time      0.2095
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135960.41 KBytes
  max/ min on nodes  :       6980.99       4328.70

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      9.5102: real time      9.5912


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9554: real time      2.9750
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0793: real time      3.0997

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.5510806E-01  (-0.2558807E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1810954 magnetization 

  free energy =  -0.179658510661E+04  energy without entropy=  -0.179658341302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0255: real time      1.0332
    ORTHCH:  cpu time      0.0574: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4490

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2211278E-02  (-0.2267318E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1804403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997

  free energy =  -0.179658731788E+04  energy without entropy=  -0.179658562479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2819: real time      1.2914
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7066

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5611673E-03  (-0.5635974E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1798357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  0.5329  0.5329

  free energy =  -0.179658787905E+04  energy without entropy=  -0.179658619239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      0.8656: real time      0.8720
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2318

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4555698E-04  (-0.5707296E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1798357 magnetization 

  free energy =  -0.179658792461E+04  energy without entropy=  -0.179658623697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5862
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.58792461 eV

  energy  without entropy=    -1796.58623697  energy(sigma->0) =    -1796.58708079
 
 d Force =-0.5280107E-01[-0.120E+00, 0.142E-01]  d Energy =-0.5233502E-01-0.466E-03
 d Force =-0.5423177E+00[-0.859E+00,-0.225E+00]  d Ewald  =-0.5421316E+00-0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.028509    1.221415
  FORCE total and by dimension   21.155528    3.413576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.587925  see above
  kinetic energy EKIN   =        14.271706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.316219 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1854: real time      0.2178
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135959.66 KBytes
  max/ min on nodes  :       6983.12       4327.58

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.7765: real time      8.8749


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9046: real time      2.9296
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0292: real time      3.0551

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.3986248E-01  (-0.3191038E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1795596 magnetization 

  free energy =  -0.179654801657E+04  energy without entropy=  -0.179654677580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.0265: real time      1.0340
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0746: real time      0.0749
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.4670: real time      1.4774

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2221148E-02  (-0.2297009E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1797203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4520
  0.4520

  free energy =  -0.179655023772E+04  energy without entropy=  -0.179654902273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0669
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2612: real time      1.2715
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6898: real time      1.7048

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5483068E-03  (-0.5457844E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1797759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480  0.6480

  free energy =  -0.179655078603E+04  energy without entropy=  -0.179654956781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2540: real time      0.2556
  RMM-DIIS:  cpu time      0.9250: real time      0.9317
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3141: real time      1.3235

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3164815E-04  (-0.6143486E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1797759 magnetization 

  free energy =  -0.179655081767E+04  energy without entropy=  -0.179654959381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0423: real time      0.0425
    FORNL :  cpu time      0.6169: real time      0.6204
    FORCOR:  cpu time      0.1066: real time      0.1070
    FORHAR:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.55081767 eV

  energy  without entropy=    -1796.54959381  energy(sigma->0) =    -1796.55020574
 
 d Force =-0.3760398E-01[-0.104E+00, 0.293E-01]  d Energy =-0.3710693E-01-0.497E-03
 d Force =-0.4845327E+00[-0.806E+00,-0.163E+00]  d Ewald  =-0.4843354E+00-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.037424    1.223042
  FORCE total and by dimension   21.183712    3.462167
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.550818  see above
  kinetic energy EKIN   =        14.234150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.316668 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1965: real time      0.2036
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135956.30 KBytes
  max/ min on nodes  :       6981.48       4327.91

    ORTHCH:  cpu time      0.2345: real time      0.2359
     LOOP+:  cpu time      8.9412: real time      9.0202


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8481: real time      2.8682
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9956

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2428187E-01  (-0.3402227E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1801526 magnetization 

  free energy =  -0.179652650415E+04  energy without entropy=  -0.179652570249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0319: real time      1.0393
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4470: real time      1.4572

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2187336E-02  (-0.2312770E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1795807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  0.5173

  free energy =  -0.179652869149E+04  energy without entropy=  -0.179652790158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.3112: real time      1.3207
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7245: real time      1.7366

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5047272E-03  (-0.5048970E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1788523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  0.8101  0.8101

  free energy =  -0.179652919622E+04  energy without entropy=  -0.179652840828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.9003: real time      0.9075
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2573: real time      1.2668

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.2262887E-04  (-0.6677597E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1788523 magnetization 

  free energy =  -0.179652921884E+04  energy without entropy=  -0.179652842804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0524
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52921884 eV

  energy  without entropy=    -1796.52842804  energy(sigma->0) =    -1796.52882344
 
 d Force =-0.2199226E-01[-0.890E-01, 0.450E-01]  d Energy =-0.2159883E-01-0.393E-03
 d Force =-0.4437011E+00[-0.771E+00,-0.116E+00]  d Ewald  =-0.4435036E+00-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.019566    1.223053
  FORCE total and by dimension   21.183894    3.457881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.529219  see above
  kinetic energy EKIN   =        14.212133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.317086 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1832: real time      0.2128
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.30 KBytes
  max/ min on nodes  :       6980.41       4330.21

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.7449: real time      8.8465


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9473: real time      2.9680
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0696: real time      3.0911

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.9460713E-02  (-0.2529234E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1782184 magnetization 

  free energy =  -0.179651973550E+04  energy without entropy=  -0.179651928655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0729: real time      1.0809
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4871: real time      1.4977

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2054130E-02  (-0.2143630E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1788276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.5775

  free energy =  -0.179652178963E+04  energy without entropy=  -0.179652135261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.2670: real time      1.2760
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6757: real time      1.6899

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5173175E-03  (-0.5232750E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1789287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930  0.6930

  free energy =  -0.179652230695E+04  energy without entropy=  -0.179652187023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8574: real time      0.8639
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2149: real time      1.2235

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2743465E-04  (-0.5449623E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1789287 magnetization 

  free energy =  -0.179652233439E+04  energy without entropy=  -0.179652189494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.6009: real time      0.6054
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52233439 eV

  energy  without entropy=    -1796.52189494  energy(sigma->0) =    -1796.52211466
 
 d Force =-0.7282701E-02[-0.748E-01, 0.603E-01]  d Energy =-0.6884459E-02-0.398E-03
 d Force =-0.4259340E+00[-0.760E+00,-0.914E-01]  d Ewald  =-0.4257393E+00-0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1051


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.975737    1.221659
  FORCE total and by dimension   21.159748    3.400263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.522334  see above
  kinetic energy EKIN   =        14.204770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.317565 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.5201: real time      0.5282
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135948.55 KBytes
  max/ min on nodes  :       6981.85       4332.25

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.1687: real time      9.2478


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7054: real time      2.7252
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8288: real time      2.8494

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3200946E-02  (-0.3004439E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1786111 magnetization 

  free energy =  -0.179652550790E+04  energy without entropy=  -0.179652530042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0819
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0834: real time      1.0910
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5297: real time      1.5402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2161073E-02  (-0.2232825E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1784656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.7383

  free energy =  -0.179652766897E+04  energy without entropy=  -0.179652746436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2794: real time      0.2811
  RMM-DIIS:  cpu time      1.2922: real time      1.3013
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7614: real time      1.7733

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5383391E-03  (-0.5378937E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1781252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.179652820731E+04  energy without entropy=  -0.179652800328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.1008
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2514: real time      0.2531
  RMM-DIIS:  cpu time      0.9489: real time      0.9554
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3391: real time      1.3838

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4396927E-04  (-0.5861942E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1781252 magnetization 

  free energy =  -0.179652825128E+04  energy without entropy=  -0.179652804709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0631
    FORLOC:  cpu time      0.0452: real time      0.0453
    FORNL :  cpu time      0.6717: real time      0.6756
    FORCOR:  cpu time      0.1142: real time      0.1147
    FORHAR:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52825128 eV

  energy  without entropy=    -1796.52804709  energy(sigma->0) =    -1796.52814918
 
 d Force = 0.5509696E-02[-0.628E-01, 0.738E-01]  d Energy = 0.5916893E-02-0.407E-03
 d Force =-0.4351294E+00[-0.777E+00,-0.935E-01]  d Ewald  =-0.4349491E+00-0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0814


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.907384    1.219264
  FORCE total and by dimension   21.118280    3.289420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.528251  see above
  kinetic energy EKIN   =        14.210163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.318088 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.2064: real time      0.2131
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135952.27 KBytes
  max/ min on nodes  :       6985.64       4334.31

    ORTHCH:  cpu time      0.2391: real time      0.2404
     LOOP+:  cpu time      8.9684: real time      9.0737


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8197: real time      2.8389
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9456: real time      2.9657

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1344832E-01  (-0.3310034E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1780219 magnetization 

  free energy =  -0.179654165563E+04  energy without entropy=  -0.179654157822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.0258: real time      1.0331
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2320465E-02  (-0.2428579E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1783909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  0.7481

  free energy =  -0.179654397609E+04  energy without entropy=  -0.179654389865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2178: real time      1.2295
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6415

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5635282E-03  (-0.5636012E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1783684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426  0.6426

  free energy =  -0.179654453962E+04  energy without entropy=  -0.179654446186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      0.8725: real time      0.8786
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2381

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4908515E-04  (-0.6390354E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1783684 magnetization 

  free energy =  -0.179654458871E+04  energy without entropy=  -0.179654451078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5793: real time      0.5825
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54458871 eV

  energy  without entropy=    -1796.54451078  energy(sigma->0) =    -1796.54454974
 
 d Force = 0.1591273E-01[-0.531E-01, 0.849E-01]  d Energy = 0.1633743E-01-0.425E-03
 d Force =-0.4723575E+00[-0.821E+00,-0.124E+00]  d Ewald  =-0.4722098E+00-0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.816604    1.216249
  FORCE total and by dimension   21.066052    3.135041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.544589  see above
  kinetic energy EKIN   =        14.225947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.318642 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2126: real time      0.2189
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.99 KBytes
  max/ min on nodes  :       6984.04       4338.17

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6048: real time      8.6747


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9582: real time      2.9857
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0811: real time      3.1093

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2164052E-01  (-0.3492871E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1785589 magnetization 

  free energy =  -0.179656618015E+04  energy without entropy=  -0.179656615618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0933
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2283
  RMM-DIIS:  cpu time      1.0770: real time      1.0863
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5344: real time      1.5462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2280619E-02  (-0.2343754E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1781671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  0.5897

  free energy =  -0.179656846076E+04  energy without entropy=  -0.179656843686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2574: real time      0.2590
  RMM-DIIS:  cpu time      1.2998: real time      1.3086
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0568: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7529: real time      1.7647

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5385532E-03  (-0.5393546E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1777686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905  0.5905

  free energy =  -0.179656899932E+04  energy without entropy=  -0.179656897528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2928: real time      0.2992
  RMM-DIIS:  cpu time      0.9086: real time      0.9159
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3350: real time      1.3495

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.4826958E-04  (-0.6429098E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1777686 magnetization 

  free energy =  -0.179656904759E+04  energy without entropy=  -0.179656902349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0387: real time      0.0407
    FORNL :  cpu time      0.6118: real time      0.6208
    FORCOR:  cpu time      0.1205: real time      0.1209
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56904759 eV

  energy  without entropy=    -1796.56902349  energy(sigma->0) =    -1796.56903554
 
 d Force = 0.2392884E-01[-0.457E-01, 0.936E-01]  d Energy = 0.2445888E-01-0.530E-03
 d Force =-0.5362073E+00[-0.891E+00,-0.182E+00]  d Ewald  =-0.5360921E+00-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.708850    1.213493
  FORCE total and by dimension   21.018322    3.120108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.569048  see above
  kinetic energy EKIN   =        14.249761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.319287 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1877: real time      0.2206
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135953.80 KBytes
  max/ min on nodes  :       6982.76       4339.37

    ORTHCH:  cpu time      0.2278: real time      0.2291
     LOOP+:  cpu time      9.0983: real time      9.2154


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8191: real time      2.8395
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9462: real time      2.9675

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2764741E-01  (-0.3656164E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1771205 magnetization 

  free energy =  -0.179659664673E+04  energy without entropy=  -0.179659664079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0270: real time      1.0343
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4506

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2222522E-02  (-0.2323175E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1779082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5053
  0.5053

  free energy =  -0.179659886925E+04  energy without entropy=  -0.179659886331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2164: real time      1.2288
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6272: real time      1.6422

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5387720E-03  (-0.5414586E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1783089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222  0.7222

  free energy =  -0.179659940803E+04  energy without entropy=  -0.179659940204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0659
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.9032: real time      0.9096
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2587: real time      1.2735

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.2641630E-04  (-0.6639745E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1783089 magnetization 

  free energy =  -0.179659943444E+04  energy without entropy=  -0.179659942841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5976: real time      0.6025
    FORCOR:  cpu time      0.1223: real time      0.1227
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.59943444 eV

  energy  without entropy=    -1796.59942841  energy(sigma->0) =    -1796.59943143
 
 d Force = 0.2998153E-01[-0.401E-01, 0.100E+00]  d Energy = 0.3038685E-01-0.405E-03
 d Force =-0.6224334E+00[-0.981E+00,-0.264E+00]  d Ewald  =-0.6223601E+00-0.733E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.582128    1.211099
  FORCE total and by dimension   20.976843    3.114204
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.599434  see above
  kinetic energy EKIN   =        14.279658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.319776 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1920: real time      0.2004
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135961.27 KBytes
  max/ min on nodes  :       6979.90       4340.86

    ORTHCH:  cpu time      0.2221: real time      0.2237
     LOOP+:  cpu time      8.6511: real time      8.7366


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8528: real time      2.8728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9763: real time      2.9972

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3220987E-01  (-0.2930806E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1782671 magnetization 

  free energy =  -0.179663161790E+04  energy without entropy=  -0.179663161670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2349: real time      0.2363
  RMM-DIIS:  cpu time      1.0262: real time      1.0336
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2243216E-02  (-0.2349146E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1781026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5081
  0.5081

  free energy =  -0.179663386111E+04  energy without entropy=  -0.179663385991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.2301: real time      1.2392
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6434: real time      1.6553

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5878296E-03  (-0.5938736E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1777627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  0.7673  0.7673

  free energy =  -0.179663444894E+04  energy without entropy=  -0.179663444774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0953
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.9245: real time      0.9316
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3171: real time      1.3266

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.2635352E-04  (-0.7055324E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.1777627 magnetization 

  free energy =  -0.179663447530E+04  energy without entropy=  -0.179663447409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5857: real time      0.5893
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.63447530 eV

  energy  without entropy=    -1796.63447409  energy(sigma->0) =    -1796.63447470
 
 d Force = 0.3469823E-01[-0.356E-01, 0.105E+00]  d Energy = 0.3504086E-01-0.343E-03
 d Force =-0.7248758E+00[-0.109E+01,-0.364E+00]  d Ewald  =-0.7248509E+00-0.250E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0882


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.790543    1.209386
  FORCE total and by dimension   20.947181    3.063711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.634475  see above
  kinetic energy EKIN   =        14.314317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.320158 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2009: real time      0.2219
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135957.44 KBytes
  max/ min on nodes  :       6980.90       4342.01

    ORTHCH:  cpu time      0.2541: real time      0.2560
     LOOP+:  cpu time      8.7726: real time      8.8677


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0628
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time      2.9768: real time      2.9977
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1103: real time      3.1323

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3678943E-01  (-0.3581246E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1777088 magnetization 

  free energy =  -0.179667123838E+04  energy without entropy=  -0.179667123819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      1.0459: real time      1.0530
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0546: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4680: real time      1.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2122344E-02  (-0.2210918E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1784232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.179667336072E+04  energy without entropy=  -0.179667336053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.2261: real time      1.2348
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6541

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4966599E-03  (-0.4966806E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1787227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  0.7677  0.7677

  free energy =  -0.179667385738E+04  energy without entropy=  -0.179667385719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.8902: real time      0.8968
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2534: real time      1.2622

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3166294E-04  (-0.6270363E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1787227 magnetization 

  free energy =  -0.179667388904E+04  energy without entropy=  -0.179667388885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.67388904 eV

  energy  without entropy=    -1796.67388885  energy(sigma->0) =    -1796.67388895
 
 d Force = 0.3906644E-01[-0.310E-01, 0.109E+00]  d Energy = 0.3941375E-01-0.347E-03
 d Force =-0.8361372E+00[-0.120E+01,-0.474E+00]  d Ewald  =-0.8361572E+00 0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.049829    1.208229
  FORCE total and by dimension   20.927145    2.967904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.673889  see above
  kinetic energy EKIN   =        14.353384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.320505 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   368.848
 mean temperature <T/S>/<1/S>  :   368.848

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1991: real time      0.2119
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135959.16 KBytes
  max/ min on nodes  :       6982.72       4347.16

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.8311: real time      8.9076


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8281: real time      2.8488
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0660: real time      0.0663
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9705: real time      2.9921

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4161743E-01  (-0.3440879E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1795068 magnetization 

  free energy =  -0.179671547481E+04  energy without entropy=  -0.179671547478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0312: real time      1.0385
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4428: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2061290E-02  (-0.2158024E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1791708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  0.7733

  free energy =  -0.179671753610E+04  energy without entropy=  -0.179671753607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2486: real time      1.2714
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6596: real time      1.6848

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4889750E-03  (-0.4861913E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1788279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  0.7643  0.7643

  free energy =  -0.179671802507E+04  energy without entropy=  -0.179671802505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      0.8662: real time      0.8724
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2228: real time      1.2314

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4434612E-04  (-0.5947044E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1788279 magnetization 

  free energy =  -0.179671806942E+04  energy without entropy=  -0.179671806940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71806942 eV

  energy  without entropy=    -1796.71806940  energy(sigma->0) =    -1796.71806941
 
 d Force = 0.4387257E-01[-0.260E-01, 0.114E+00]  d Energy = 0.4418037E-01-0.308E-03
 d Force =-0.9487298E+00[-0.131E+01,-0.587E+00]  d Ewald  =-0.9487845E+00 0.547E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.255079    1.207395
  FORCE total and by dimension   20.912687    3.098969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.718069  see above
  kinetic energy EKIN   =        14.397283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.320787 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1854: real time      0.2251
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135955.17 KBytes
  max/ min on nodes  :       6983.77       4347.32

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6351: real time      8.7502


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7949: real time      2.8144
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9199: real time      2.9401

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4690242E-01  (-0.3294035E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1794052 magnetization 

  free energy =  -0.179676492750E+04  energy without entropy=  -0.179676492750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0265: real time      1.0340
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4763

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2310301E-02  (-0.2393217E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1797340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.7502

  free energy =  -0.179676723780E+04  energy without entropy=  -0.179676723780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.2721: real time      1.2812
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6837: real time      1.6964

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6004138E-03  (-0.5989603E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1797891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991  0.5991

  free energy =  -0.179676783821E+04  energy without entropy=  -0.179676783821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8795: real time      0.8860
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2379: real time      1.2466

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5483463E-04  (-0.6431275E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1797891 magnetization 

  free energy =  -0.179676789305E+04  energy without entropy=  -0.179676789304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5793: real time      0.5829
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.76789305 eV

  energy  without entropy=    -1796.76789304  energy(sigma->0) =    -1796.76789305
 
 d Force = 0.4953215E-01[-0.199E-01, 0.119E+00]  d Energy = 0.4982363E-01-0.291E-03
 d Force =-0.1056172E+01[-0.142E+01,-0.697E+00]  d Ewald  =-0.1056256E+01 0.844E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.393340    1.206423
  FORCE total and by dimension   20.895864    3.252592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.767893  see above
  kinetic energy EKIN   =        14.446848
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.321045 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1941: real time      0.2010
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135955.12 KBytes
  max/ min on nodes  :       6983.79       4346.87

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.6515: real time      8.7214


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7150: real time      2.7351
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8393: real time      2.8602

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5410103E-01  (-0.3543185E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1804284 magnetization 

  free energy =  -0.179682193925E+04  energy without entropy=  -0.179682193925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0247: real time      1.0325
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4472

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2298799E-02  (-0.2351638E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1799536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5662
  0.5662

  free energy =  -0.179682423805E+04  energy without entropy=  -0.179682423805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2250: real time      1.2344
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6466: real time      1.6587

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.6003175E-03  (-0.5998364E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1796218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783  0.5783

  free energy =  -0.179682483836E+04  energy without entropy=  -0.179682483836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0635
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2606: real time      0.2626
  RMM-DIIS:  cpu time      0.9710: real time      0.9782
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3684: real time      1.3788

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.5231200E-04  (-0.6617248E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1796218 magnetization 

  free energy =  -0.179682489068E+04  energy without entropy=  -0.179682489068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0595
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6256: real time      0.6356
    FORCOR:  cpu time      0.1082: real time      0.1086
    FORHAR:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.82489068 eV

  energy  without entropy=    -1796.82489068  energy(sigma->0) =    -1796.82489068
 
 d Force = 0.5658761E-01[-0.121E-01, 0.125E+00]  d Energy = 0.5699763E-01-0.410E-03
 d Force =-0.1153575E+01[-0.151E+01,-0.796E+00]  d Ewald  =-0.1153664E+01 0.889E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.453986    1.204493
  FORCE total and by dimension   20.862424    3.331096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.824891  see above
  kinetic energy EKIN   =        14.503442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.321449 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1898: real time      0.2281
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.49 KBytes
  max/ min on nodes  :       6984.80       4344.62

    ORTHCH:  cpu time      0.2332: real time      0.2346
     LOOP+:  cpu time      8.7105: real time      8.8198


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8187: real time      2.8378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9651

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6256525E-01  (-0.3567895E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1790678 magnetization 

  free energy =  -0.179688740361E+04  energy without entropy=  -0.179688740361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1054: real time      0.1059
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0679: real time      1.0756
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0544: real time      0.0546
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5272: real time      1.5375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2070743E-02  (-0.2173477E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1800248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

  free energy =  -0.179688947436E+04  energy without entropy=  -0.179688947436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0212: real time      0.0212
    EDDIAG:  cpu time      0.2803: real time      0.2866
  RMM-DIIS:  cpu time      1.2313: real time      1.2405
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7030: real time      1.7198

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5405746E-03  (-0.5398887E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1805464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  0.7922  0.7922

  free energy =  -0.179689001493E+04  energy without entropy=  -0.179689001493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2920: real time      0.2936
  RMM-DIIS:  cpu time      0.9049: real time      0.9115
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3245: real time      1.3335

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3109862E-04  (-0.6475018E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1805464 magnetization 

  free energy =  -0.179689004603E+04  energy without entropy=  -0.179689004603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5776: real time      0.5814
    FORCOR:  cpu time      0.1047: real time      0.1050
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.89004603 eV

  energy  without entropy=    -1796.89004603  energy(sigma->0) =    -1796.89004603
 
 d Force = 0.6482272E-01[-0.351E-02, 0.133E+00]  d Energy = 0.6515535E-01-0.333E-03
 d Force =-0.1238224E+01[-0.159E+01,-0.883E+00]  d Ewald  =-0.1238322E+01 0.987E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.431429    1.201082
  FORCE total and by dimension   20.803345    3.333243
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.890046  see above
  kinetic energy EKIN   =        14.568217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.321829 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1907: real time      0.1974
    FEWALD:  cpu time      0.0073: real time      0.0077

 real space projection operators:
  total allocation   :     135947.06 KBytes
  max/ min on nodes  :       6986.24       4346.38

    ORTHCH:  cpu time      0.2211: real time      0.2233
     LOOP+:  cpu time      8.8376: real time      8.9123


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.0635: real time      3.0865
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1949: real time      3.2188

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7085074E-01  (-0.3409275E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1803555 magnetization 

  free energy =  -0.179696086567E+04  energy without entropy=  -0.179696086567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2385: real time      0.2402
  RMM-DIIS:  cpu time      1.0394: real time      1.0469
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0531: real time      0.0535
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4614: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2101970E-02  (-0.2210536E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1804137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6047

  free energy =  -0.179696296764E+04  energy without entropy=  -0.179696296764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0649
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.2243: real time      1.2328
    ORTHCH:  cpu time      0.0820: real time      0.0831
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0787: real time      0.0790
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6930: real time      1.7107

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5484709E-03  (-0.5487488E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1802483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  0.8042  0.8042

  free energy =  -0.179696351611E+04  energy without entropy=  -0.179696351611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8888: real time      0.8951
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2494: real time      1.2579

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3337320E-04  (-0.6375909E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1802483 magnetization 

  free energy =  -0.179696354949E+04  energy without entropy=  -0.179696354949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5888
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.96354949 eV

  energy  without entropy=    -1796.96354949  energy(sigma->0) =    -1796.96354949
 
 d Force = 0.7322133E-01[ 0.503E-02, 0.141E+00]  d Energy = 0.7350346E-01-0.282E-03
 d Force =-0.1309833E+01[-0.166E+01,-0.956E+00]  d Ewald  =-0.1309926E+01 0.932E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.328133    1.196129
  FORCE total and by dimension   20.717565    3.260446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.963549  see above
  kinetic energy EKIN   =        14.641328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.322222 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2313: real time      0.2384
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135944.59 KBytes
  max/ min on nodes  :       6986.45       4348.74

    ORTHCH:  cpu time      0.2397: real time      0.2411
     LOOP+:  cpu time      9.0026: real time      9.0832


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7701: real time      2.7896
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8942: real time      2.9145

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7798324E-01  (-0.3312731E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1796423 magnetization 

  free energy =  -0.179704149935E+04  energy without entropy=  -0.179704149935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0286: real time      1.0354
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4453: real time      1.4546

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.2189863E-02  (-0.2255260E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1806451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.6742

  free energy =  -0.179704368922E+04  energy without entropy=  -0.179704368922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2356: real time      1.2476
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6641: real time      1.6787

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.6149251E-03  (-0.6149707E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1810080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009  0.7009

  free energy =  -0.179704430414E+04  energy without entropy=  -0.179704430414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8744: real time      0.8803
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2332: real time      1.2414

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4820735E-04  (-0.6243504E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1810080 magnetization 

  free energy =  -0.179704435235E+04  energy without entropy=  -0.179704435235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5845
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.04435235 eV

  energy  without entropy=    -1797.04435235  energy(sigma->0) =    -1797.04435235
 
 d Force = 0.8057247E-01[ 0.121E-01, 0.149E+00]  d Energy = 0.8080286E-01-0.230E-03
 d Force =-0.1370040E+01[-0.172E+01,-0.102E+01]  d Ewald  =-0.1370128E+01 0.882E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0849


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.145767    1.189435
  FORCE total and by dimension   20.601621    3.118581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.044352  see above
  kinetic energy EKIN   =        14.721719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.322633 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1855: real time      0.2121
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.95 KBytes
  max/ min on nodes  :       6986.90       4348.02

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5746: real time      8.6708


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7939: real time      2.8131
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9380

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8332109E-01  (-0.4581190E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1807373 magnetization 

  free energy =  -0.179712762523E+04  energy without entropy=  -0.179712762523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0252: real time      1.0322
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4523

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2198804E-02  (-0.2279652E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1805562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.179712982403E+04  energy without entropy=  -0.179712982403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.2261: real time      1.2347
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6369: real time      1.6480

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5297879E-03  (-0.5242143E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1803081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629  0.6629

  free energy =  -0.179713035382E+04  energy without entropy=  -0.179713035382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8570: real time      0.8628
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2148: real time      1.2228

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.5079307E-04  (-0.6282524E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1803081 magnetization 

  free energy =  -0.179713040461E+04  energy without entropy=  -0.179713040461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5964: real time      0.6010
    FORCOR:  cpu time      0.1248: real time      0.1274
    FORHAR:  cpu time      0.0492: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.13040461 eV

  energy  without entropy=    -1797.13040461  energy(sigma->0) =    -1797.13040461
 
 d Force = 0.8577230E-01[ 0.169E-01, 0.155E+00]  d Energy = 0.8605227E-01-0.280E-03
 d Force =-0.1421614E+01[-0.178E+01,-0.107E+01]  d Ewald  =-0.1421687E+01 0.724E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.897894    1.181535
  FORCE total and by dimension   20.464785    3.215542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.130405  see above
  kinetic energy EKIN   =        14.807254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.323150 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1842: real time      0.2244
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.97 KBytes
  max/ min on nodes  :       6985.00       4350.23

    ORTHCH:  cpu time      0.2238: real time      0.2253
     LOOP+:  cpu time      8.5847: real time      8.6885


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.1776: real time      3.2050
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0609: real time      0.0620
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3112: real time      3.3402

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.8581429E-01  (-0.2565835E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1784336 magnetization 

  free energy =  -0.179721616811E+04  energy without entropy=  -0.179721616811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0643
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2612: real time      0.2630
  RMM-DIIS:  cpu time      1.1659: real time      1.1869
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6493

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1888430E-02  (-0.1953730E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1799191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179721805654E+04  energy without entropy=  -0.179721805654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2507: real time      0.2531
  RMM-DIIS:  cpu time      1.2801: real time      1.2887
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7181: real time      1.7304

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5436283E-03  (-0.5459803E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1807023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5389
  0.5389  0.5389

  free energy =  -0.179721860017E+04  energy without entropy=  -0.179721860017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2365: real time      0.2380
  RMM-DIIS:  cpu time      0.8627: real time      0.8689
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2296: real time      1.2381

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3940441E-04  (-0.4927075E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1807023 magnetization 

  free energy =  -0.179721863957E+04  energy without entropy=  -0.179721863957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5931: real time      0.5969
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.21863957 eV

  energy  without entropy=    -1797.21863957  energy(sigma->0) =    -1797.21863957
 
 d Force = 0.8790473E-01[ 0.182E-01, 0.158E+00]  d Energy = 0.8823496E-01-0.330E-03
 d Force =-0.1468191E+01[-0.182E+01,-0.111E+01]  d Ewald  =-0.1468266E+01 0.748E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.591558    1.172904
  FORCE total and by dimension   20.315294    3.260059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.218640  see above
  kinetic energy EKIN   =        14.894884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.323756 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1882: real time      0.2076
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135956.27 KBytes
  max/ min on nodes  :       6987.22       4350.32

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      9.2379: real time      9.3410


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7992: real time      2.8183
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0722: real time      0.0725
    MIXING:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      2.9516: real time      2.9716

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8393887E-01  (-0.3554503E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1800010 magnetization 

  free energy =  -0.179730253904E+04  energy without entropy=  -0.179730253904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0914
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.0341: real time      1.0411
    ORTHCH:  cpu time      0.0583: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4812: real time      1.4923

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2201074E-02  (-0.2305060E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1797315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5542
  0.5542

  free energy =  -0.179730474012E+04  energy without entropy=  -0.179730474012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2346: real time      0.2360
  RMM-DIIS:  cpu time      1.2361: real time      1.2448
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6628

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5969324E-03  (-0.6018915E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1794584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746  0.6746

  free energy =  -0.179730533705E+04  energy without entropy=  -0.179730533705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2355: real time      0.2368
  RMM-DIIS:  cpu time      0.8914: real time      0.8978
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2546: real time      1.2632

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3562612E-04  (-0.6626882E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1794584 magnetization 

  free energy =  -0.179730537268E+04  energy without entropy=  -0.179730537268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1028: real time      0.1055
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30537268 eV

  energy  without entropy=    -1797.30537268  energy(sigma->0) =    -1797.30537268
 
 d Force = 0.8636334E-01[ 0.160E-01, 0.157E+00]  d Energy = 0.8673310E-01-0.370E-03
 d Force =-0.1512770E+01[-0.187E+01,-0.115E+01]  d Ewald  =-0.1512848E+01 0.782E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.246782    1.164158
  FORCE total and by dimension   20.163815    3.215393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.305373  see above
  kinetic energy EKIN   =        14.980958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.324415 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1849: real time      0.2290
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135956.77 KBytes
  max/ min on nodes  :       6989.13       4349.72

    ORTHCH:  cpu time      0.2231: real time      0.2246
     LOOP+:  cpu time      8.6773: real time      8.7862


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7653: real time      2.7849
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8909: real time      2.9113

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7911499E-01  (-0.2818772E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1770844 magnetization 

  free energy =  -0.179738445204E+04  energy without entropy=  -0.179738445204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2269: real time      0.2282
  RMM-DIIS:  cpu time      1.0318: real time      1.0395
    ORTHCH:  cpu time      0.0951: real time      0.0955
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4810: real time      1.4911

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1813317E-02  (-0.1925624E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1788000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.179738626536E+04  energy without entropy=  -0.179738626536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.2208: real time      1.2298
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6432

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4724706E-03  (-0.4742048E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1797653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  0.7935  0.7935

  free energy =  -0.179738673783E+04  energy without entropy=  -0.179738673783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.9154: real time      0.9221
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2731: real time      1.2823

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2521107E-04  (-0.5503256E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1797653 magnetization 

  free energy =  -0.179738676304E+04  energy without entropy=  -0.179738676304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6135: real time      0.6169
    FORCOR:  cpu time      0.1064: real time      0.1067
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38676304 eV

  energy  without entropy=    -1797.38676304  energy(sigma->0) =    -1797.38676304
 
 d Force = 0.8111420E-01[ 0.101E-01, 0.152E+00]  d Energy = 0.8139036E-01-0.276E-03
 d Force =-0.1558038E+01[-0.192E+01,-0.120E+01]  d Ewald  =-0.1558129E+01 0.917E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.122905    1.156146
  FORCE total and by dimension   20.025036    3.087217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.386763  see above
  kinetic energy EKIN   =        15.061800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.324963 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   380.408
 mean temperature <T/S>/<1/S>  :   380.408

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2514: real time      0.2661
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135947.83 KBytes
  max/ min on nodes  :       6989.98       4348.52

    ORTHCH:  cpu time      0.2292: real time      0.2307
     LOOP+:  cpu time      8.7333: real time      8.8123


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9487: real time      2.9715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0743: real time      3.0979

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.7026802E-01  (-0.2785529E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1790184 magnetization 

  free energy =  -0.179745700585E+04  energy without entropy=  -0.179745700585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0863
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2301
  RMM-DIIS:  cpu time      1.0677: real time      1.0749
    ORTHCH:  cpu time      0.0727: real time      0.0731
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5182: real time      1.5306

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1888082E-02  (-0.1992303E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1788155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.179745889393E+04  energy without entropy=  -0.179745889393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2232: real time      1.2320
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6370: real time      1.6482

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4611635E-03  (-0.4688598E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1785654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297  0.7297

  free energy =  -0.179745935509E+04  energy without entropy=  -0.179745935509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2311
  RMM-DIIS:  cpu time      0.9305: real time      0.9373
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2883: real time      1.2981

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2214946E-04  (-0.5297273E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1785654 magnetization 

  free energy =  -0.179745937724E+04  energy without entropy=  -0.179745937724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.45937724 eV

  energy  without entropy=    -1797.45937724  energy(sigma->0) =    -1797.45937724
 
 d Force = 0.7237156E-01[ 0.681E-03, 0.144E+00]  d Energy = 0.7261420E-01-0.243E-03
 d Force =-0.1605422E+01[-0.197E+01,-0.124E+01]  d Ewald  =-0.1605540E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.931524    1.149537
  FORCE total and by dimension   19.910569    2.884834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.459377  see above
  kinetic energy EKIN   =        15.133942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.325435 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1848: real time      0.2111
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135951.55 KBytes
  max/ min on nodes  :       6991.73       4346.29

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.8550: real time      8.9525


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7786: real time      2.7980
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9039: real time      2.9242

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5838457E-01  (-0.3565915E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1768979 magnetization 

  free energy =  -0.179751773967E+04  energy without entropy=  -0.179751773967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0667
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0701: real time      1.0804
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4807: real time      1.4985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2173717E-02  (-0.2240831E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1781123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179751991338E+04  energy without entropy=  -0.179751991338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2256: real time      0.2272
  RMM-DIIS:  cpu time      1.2290: real time      1.2381
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6359: real time      1.6477

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5611593E-03  (-0.5599902E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1787396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804  0.6804

  free energy =  -0.179752047454E+04  energy without entropy=  -0.179752047454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2523: real time      0.2538
  RMM-DIIS:  cpu time      0.9117: real time      0.9183
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2912: real time      1.3000

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.4576283E-04  (-0.6023580E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1787396 magnetization 

  free energy =  -0.179752052031E+04  energy without entropy=  -0.179752052031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5847
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.52052031 eV

  energy  without entropy=    -1797.52052031  energy(sigma->0) =    -1797.52052031
 
 d Force = 0.6089062E-01[-0.111E-01, 0.133E+00]  d Energy = 0.6114306E-01-0.252E-03
 d Force =-0.1655464E+01[-0.202E+01,-0.129E+01]  d Ewald  =-0.1655609E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.692340    1.144622
  FORCE total and by dimension   19.825426    2.624939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.520520  see above
  kinetic energy EKIN   =        15.194662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.325859 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1922: real time      0.2009
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.02 KBytes
  max/ min on nodes  :       6994.10       4344.92

    ORTHCH:  cpu time      0.2216: real time      0.2233
     LOOP+:  cpu time      8.6539: real time      8.7332


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9358: real time      2.9578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0634: real time      3.0862

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4470031E-01  (-0.3882322E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1779683 magnetization 

  free energy =  -0.179756517486E+04  energy without entropy=  -0.179756517486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0847
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2386: real time      0.2401
  RMM-DIIS:  cpu time      1.0478: real time      1.0553
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5081

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2564951E-02  (-0.2672196E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1778379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.179756773981E+04  energy without entropy=  -0.179756773981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.2344: real time      1.2432
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6500: real time      1.6614

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.6879261E-03  (-0.6894479E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1776062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  0.5719  0.5719

  free energy =  -0.179756842773E+04  energy without entropy=  -0.179756842773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8795: real time      0.8857
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2454

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.5071105E-04  (-0.6880214E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1776062 magnetization 

  free energy =  -0.179756847845E+04  energy without entropy=  -0.179756847845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6848: real time      0.6907
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.56847845 eV

  energy  without entropy=    -1797.56847845  energy(sigma->0) =    -1797.56847845
 
 d Force = 0.4760397E-01[-0.245E-01, 0.120E+00]  d Energy = 0.4795814E-01-0.354E-03
 d Force =-0.1707848E+01[-0.208E+01,-0.134E+01]  d Ewald  =-0.1708019E+01 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.780368    1.141639
  FORCE total and by dimension   19.773774    2.662889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.568478  see above
  kinetic energy EKIN   =        15.242162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.326317 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1841: real time      0.2354
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135936.09 KBytes
  max/ min on nodes  :       6995.58       4342.79

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.8900: real time      9.0090


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7401: real time      2.7589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0756: real time      0.0759
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8882: real time      2.9079

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3103796E-01  (-0.4434000E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1757445 magnetization 

  free energy =  -0.179759946570E+04  energy without entropy=  -0.179759946570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2612: real time      0.2630
  RMM-DIIS:  cpu time      1.0332: real time      1.0406
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4757: real time      1.4862

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2390484E-02  (-0.2475216E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1769465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5754
  0.5754

  free energy =  -0.179760185618E+04  energy without entropy=  -0.179760185618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.2592: real time      1.2721
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6743: real time      1.6897

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.6298194E-03  (-0.6276544E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1776185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222  0.6222

  free energy =  -0.179760248600E+04  energy without entropy=  -0.179760248600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      0.8856: real time      0.8920
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2545

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.4901324E-04  (-0.6853122E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1776185 magnetization 

  free energy =  -0.179760253502E+04  energy without entropy=  -0.179760253502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0690: real time      0.0694
    FORLOC:  cpu time      0.0603: real time      0.0605
    FORNL :  cpu time      0.5906: real time      0.5939
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60253502 eV

  energy  without entropy=    -1797.60253502  energy(sigma->0) =    -1797.60253502
 
 d Force = 0.3375020E-01[-0.379E-01, 0.105E+00]  d Energy = 0.3405657E-01-0.306E-03
 d Force =-0.1761477E+01[-0.213E+01,-0.139E+01]  d Ewald  =-0.1761676E+01 0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.870337    1.140285
  FORCE total and by dimension   19.750321    2.770097
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.602535  see above
  kinetic energy EKIN   =        15.275867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.326668 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1941: real time      0.2008
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135920.57 KBytes
  max/ min on nodes  :       6999.27       4338.68

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6783: real time      8.7496


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8547: real time      2.8750
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9770: real time      2.9981

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1779534E-01  (-0.4454831E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1777445 magnetization 

  free energy =  -0.179762028134E+04  energy without entropy=  -0.179762028134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0233: real time      1.0308
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2384289E-02  (-0.2558204E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1771485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6111
  0.6111

  free energy =  -0.179762266563E+04  energy without entropy=  -0.179762266563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2195: real time      1.2286
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6304: real time      1.6420

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6006355E-03  (-0.6032285E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1766681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  0.7742  0.7742

  free energy =  -0.179762326627E+04  energy without entropy=  -0.179762326627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2286
  RMM-DIIS:  cpu time      0.9422: real time      0.9494
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2991: real time      1.3093

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.2868989E-04  (-0.7397340E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1766681 magnetization 

  free energy =  -0.179762329496E+04  energy without entropy=  -0.179762329496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.6119: real time      0.6154
    FORCOR:  cpu time      0.1069: real time      0.1073
    FORHAR:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.62329496 eV

  energy  without entropy=    -1797.62329496  energy(sigma->0) =    -1797.62329496
 
 d Force = 0.2046690E-01[-0.507E-01, 0.917E-01]  d Energy = 0.2075994E-01-0.293E-03
 d Force =-0.1815463E+01[-0.219E+01,-0.144E+01]  d Ewald  =-0.1815674E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0970


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.949245    1.140448
  FORCE total and by dimension   19.753144    2.864783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.623295  see above
  kinetic energy EKIN   =        15.296339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.326956 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1892: real time      0.2091
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135911.95 KBytes
  max/ min on nodes  :       7000.70       4337.30

    ORTHCH:  cpu time      0.2344: real time      0.2358
     LOOP+:  cpu time      8.7418: real time      8.8426


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.9101: real time      2.9305
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0375: real time      3.0588

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5684171E-02  (-0.3179127E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1750459 magnetization 

  free energy =  -0.179762895044E+04  energy without entropy=  -0.179762895044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0865
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0300: real time      1.0376
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4771

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2274812E-02  (-0.2369671E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1764086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5306
  0.5306

  free energy =  -0.179763122525E+04  energy without entropy=  -0.179763122525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.2379: real time      1.2467
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6621

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.6402227E-03  (-0.6435165E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1772506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6893
  0.6893  0.6893

  free energy =  -0.179763186547E+04  energy without entropy=  -0.179763186547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8923: real time      0.8996
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2490: real time      1.2586

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.3532881E-04  (-0.6481307E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1772506 magnetization 

  free energy =  -0.179763190080E+04  energy without entropy=  -0.179763190080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5788: real time      0.5822
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63190080 eV

  energy  without entropy=    -1797.63190080  energy(sigma->0) =    -1797.63190080
 
 d Force = 0.8316974E-02[-0.623E-01, 0.789E-01]  d Energy = 0.8605845E-02-0.289E-03
 d Force =-0.1869230E+01[-0.224E+01,-0.150E+01]  d Ewald  =-0.1869446E+01 0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0833


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.007372    1.141494
  FORCE total and by dimension   19.771258    2.936913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.631901  see above
  kinetic energy EKIN   =        15.304691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.327210 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1875: real time      0.2360
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135928.74 KBytes
  max/ min on nodes  :       7004.57       4335.52

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7402: real time      8.8584


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7814: real time      2.8009
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9053: real time      2.9257

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4680901E-02  (-0.4374474E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1772035 magnetization 

  free energy =  -0.179762718457E+04  energy without entropy=  -0.179762718457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0247: real time      1.0325
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4369: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311957E-02  (-0.2419051E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1768188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179762949653E+04  energy without entropy=  -0.179762949653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2308
  RMM-DIIS:  cpu time      1.2211: real time      1.2306
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6419

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5605598E-03  (-0.5563837E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1765518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.179763005709E+04  energy without entropy=  -0.179763005709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2296
  RMM-DIIS:  cpu time      0.8857: real time      0.8923
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2415: real time      1.2507

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3911700E-04  (-0.6803779E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1765518 magnetization 

  free energy =  -0.179763009620E+04  energy without entropy=  -0.179763009620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1389: real time      0.1417
    FORHAR:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.63009620 eV

  energy  without entropy=    -1797.63009620  energy(sigma->0) =    -1797.63009620
 
 d Force =-0.2170036E-02[-0.720E-01, 0.676E-01]  d Energy =-0.1804596E-02-0.365E-03
 d Force =-0.1922797E+01[-0.230E+01,-0.155E+01]  d Ewald  =-0.1922995E+01 0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.050161    1.143106
  FORCE total and by dimension   19.799178    2.991446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.630096  see above
  kinetic energy EKIN   =        15.302569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.327527 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1829: real time      0.2113
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135923.01 KBytes
  max/ min on nodes  :       7008.70       4332.38

    ORTHCH:  cpu time      0.2448: real time      0.2464
     LOOP+:  cpu time      8.6076: real time      8.7323


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.0634: real time      3.0880
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1967: real time      3.2224

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1328550E-01  (-0.3131592E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1756182 magnetization 

  free energy =  -0.179761677159E+04  energy without entropy=  -0.179761677159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2395: real time      0.2411
  RMM-DIIS:  cpu time      1.0503: real time      1.0589
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5100

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2159068E-02  (-0.2251125E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1766568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932

  free energy =  -0.179761893066E+04  energy without entropy=  -0.179761893066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2586: real time      0.2601
  RMM-DIIS:  cpu time      1.2706: real time      1.2877
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7125: real time      1.7321

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5604029E-03  (-0.5566095E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1771865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856  0.6856

  free energy =  -0.179761949106E+04  energy without entropy=  -0.179761949106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8766: real time      0.8829
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2380: real time      1.2467

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4612922E-04  (-0.6172621E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1771865 magnetization 

  free energy =  -0.179761953719E+04  energy without entropy=  -0.179761953719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5864
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61953719 eV

  energy  without entropy=    -1797.61953719  energy(sigma->0) =    -1797.61953719
 
 d Force =-0.1092580E-01[-0.802E-01, 0.583E-01]  d Energy =-0.1055902E-01-0.367E-03
 d Force =-0.1977067E+01[-0.235E+01,-0.161E+01]  d Ewald  =-0.1977239E+01 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.077835    1.144584
  FORCE total and by dimension   19.824772    3.029074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.619537  see above
  kinetic energy EKIN   =        15.291683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.327855 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1943: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135921.79 KBytes
  max/ min on nodes  :       7012.52       4329.36

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.9960: real time      9.0783


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9024: real time      2.9242
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0282: real time      3.0508

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2074362E-01  (-0.3037020E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1771464 magnetization 

  free energy =  -0.179759874744E+04  energy without entropy=  -0.179759874744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0670
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0305: real time      1.0376
    ORTHCH:  cpu time      0.0805: real time      0.0809
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0684: real time      0.0688
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4884: real time      1.5036

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2202648E-02  (-0.2285468E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1770525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906

  free energy =  -0.179760095009E+04  energy without entropy=  -0.179760095009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.2364: real time      1.2455
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6619

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5898797E-03  (-0.5888520E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1768921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.5908  0.5908

  free energy =  -0.179760153997E+04  energy without entropy=  -0.179760153997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8622: real time      0.8685
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2223: real time      1.2308

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4447676E-04  (-0.5834619E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1768921 magnetization 

  free energy =  -0.179760158444E+04  energy without entropy=  -0.179760158444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5855: real time      0.5888
    FORCOR:  cpu time      0.1064: real time      0.1070
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.60158444 eV

  energy  without entropy=    -1797.60158444  energy(sigma->0) =    -1797.60158444
 
 d Force =-0.1830702E-01[-0.871E-01, 0.504E-01]  d Energy =-0.1795275E-01-0.354E-03
 d Force =-0.2033221E+01[-0.240E+01,-0.166E+01]  d Ewald  =-0.2033369E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.090796    1.145614
  FORCE total and by dimension   19.842617    3.049410
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.601584  see above
  kinetic energy EKIN   =        15.273392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.328192 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1831: real time      0.2165
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135929.95 KBytes
  max/ min on nodes  :       7017.53       4328.09

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.7323: real time      8.8346


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8563: real time      2.8764
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9794: real time      3.0004

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2738046E-01  (-0.3937287E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1766176 magnetization 

  free energy =  -0.179757415950E+04  energy without entropy=  -0.179757415950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.0231: real time      1.0306
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0527: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4678: real time      1.4779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2334152E-02  (-0.2414474E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1775233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6138

  free energy =  -0.179757649365E+04  energy without entropy=  -0.179757649365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.2808: real time      1.2903
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6914: real time      1.7037

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5813737E-03  (-0.5753426E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1780128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  0.6193  0.6193

  free energy =  -0.179757707503E+04  energy without entropy=  -0.179757707503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      0.8826: real time      0.8894
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2446: real time      1.2536

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4507958E-04  (-0.6291149E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1780128 magnetization 

  free energy =  -0.179757712011E+04  energy without entropy=  -0.179757712011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5787: real time      0.5819
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.57712011 eV

  energy  without entropy=    -1797.57712011  energy(sigma->0) =    -1797.57712011
 
 d Force =-0.2488721E-01[-0.935E-01, 0.437E-01]  d Energy =-0.2446434E-01-0.423E-03
 d Force =-0.2093080E+01[-0.246E+01,-0.172E+01]  d Ewald  =-0.2093177E+01 0.978E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.088477    1.146091
  FORCE total and by dimension   19.850880    3.052494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.577120  see above
  kinetic energy EKIN   =        15.248493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.328627 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   394.742
 mean temperature <T/S>/<1/S>  :   394.742

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1957: real time      0.2095
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135930.21 KBytes
  max/ min on nodes  :       7019.57       4325.98

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7313: real time      8.8076


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9335: real time      2.9554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0605: real time      3.0833

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3352200E-01  (-0.3355285E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1792550 magnetization 

  free energy =  -0.179754355303E+04  energy without entropy=  -0.179754355303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2410: real time      0.2425
  RMM-DIIS:  cpu time      1.0857: real time      1.0956
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5098: real time      1.5224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2143076E-02  (-0.2267383E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1786591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.179754569611E+04  energy without entropy=  -0.179754569611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2374: real time      0.2389
  RMM-DIIS:  cpu time      1.2974: real time      1.3066
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7161: real time      1.7279

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5372013E-03  (-0.5357032E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1782252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929  0.6929

  free energy =  -0.179754623331E+04  energy without entropy=  -0.179754623331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      0.8745: real time      0.8807
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2388: real time      1.2472

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2898223E-04  (-0.6286853E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1782252 magnetization 

  free energy =  -0.179754626229E+04  energy without entropy=  -0.179754626229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6038: real time      0.6082
    FORCOR:  cpu time      0.1081: real time      0.1086
    FORHAR:  cpu time      0.0545: real time      0.0587
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54626229 eV

  energy  without entropy=    -1797.54626229  energy(sigma->0) =    -1797.54626229
 
 d Force =-0.3129938E-01[-0.998E-01, 0.372E-01]  d Energy =-0.3085782E-01-0.442E-03
 d Force =-0.2158262E+01[-0.253E+01,-0.179E+01]  d Ewald  =-0.2158311E+01 0.487E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0824


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.073199    1.146005
  FORCE total and by dimension   19.849393    3.039892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.546262  see above
  kinetic energy EKIN   =        15.217150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.329113 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2127: real time      0.2484
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135930.55 KBytes
  max/ min on nodes  :       7022.32       4323.16

    ORTHCH:  cpu time      0.2503: real time      0.2526
     LOOP+:  cpu time      8.9597: real time      9.0682


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      2.9480: real time      2.9728
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0871: real time      3.1128

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4041586E-01  (-0.2786662E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1782060 magnetization 

  free energy =  -0.179750581745E+04  energy without entropy=  -0.179750581745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2500: real time      0.2516
  RMM-DIIS:  cpu time      1.0797: real time      1.0880
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0616: real time      0.0623
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5281: real time      1.5397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052347E-02  (-0.2171145E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1791849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5143
  0.5143

  free energy =  -0.179750786979E+04  energy without entropy=  -0.179750786979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2803: real time      0.2828
  RMM-DIIS:  cpu time      1.3509: real time      1.3624
    ORTHCH:  cpu time      0.0636: real time      0.0643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8335: real time      1.8492

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5186235E-03  (-0.5160495E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1797812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409  0.7409

  free energy =  -0.179750838842E+04  energy without entropy=  -0.179750838842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2604: real time      0.2627
  RMM-DIIS:  cpu time      0.9662: real time      0.9736
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3626: real time      1.3733

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2747442E-04  (-0.6460277E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1797812 magnetization 

  free energy =  -0.179750841589E+04  energy without entropy=  -0.179750841589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0719: real time      0.0722
    FORLOC:  cpu time      0.0431: real time      0.0433
    FORNL :  cpu time      0.6399: real time      0.6435
    FORCOR:  cpu time      0.1098: real time      0.1103
    FORHAR:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.50841589 eV

  energy  without entropy=    -1797.50841589  energy(sigma->0) =    -1797.50841589
 
 d Force =-0.3826260E-01[-0.107E+00, 0.305E-01]  d Energy =-0.3784640E-01-0.416E-03
 d Force =-0.2230019E+01[-0.260E+01,-0.186E+01]  d Ewald  =-0.2230020E+01 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.076234    1.145761
  FORCE total and by dimension   19.845166    3.011352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.508416  see above
  kinetic energy EKIN   =        15.178826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.329589 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1981: real time      0.2067
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135936.80 KBytes
  max/ min on nodes  :       7026.54       4322.43

    ORTHCH:  cpu time      0.2387: real time      0.2400
     LOOP+:  cpu time      9.2774: real time      9.3611


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.5116: real time      3.5397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.6416: real time      3.6706

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4897455E-01  (-0.3288303E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1811281 magnetization 

  free energy =  -0.179745941387E+04  energy without entropy=  -0.179745941386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0827
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2420: real time      0.2434
  RMM-DIIS:  cpu time      1.0509: real time      1.0581
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4989: real time      1.5095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2280276E-02  (-0.2394887E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1808379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989

  free energy =  -0.179746169414E+04  energy without entropy=  -0.179746169414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2472: real time      1.2558
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6614: real time      1.6727

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5950947E-03  (-0.5895344E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1805080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405  0.7405

  free energy =  -0.179746228924E+04  energy without entropy=  -0.179746228924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.9182: real time      0.9262
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2802: real time      1.2905

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3862703E-04  (-0.7019923E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1805080 magnetization 

  free energy =  -0.179746232786E+04  energy without entropy=  -0.179746232786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6208: real time      0.6242
    FORCOR:  cpu time      0.1146: real time      0.1162
    FORHAR:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.46232786 eV

  energy  without entropy=    -1797.46232786  energy(sigma->0) =    -1797.46232786
 
 d Force =-0.4646538E-01[-0.116E+00, 0.228E-01]  d Energy =-0.4608803E-01-0.377E-03
 d Force =-0.2308282E+01[-0.267E+01,-0.194E+01]  d Ewald  =-0.2308249E+01-0.323E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0819


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.263937    1.145625
  FORCE total and by dimension   19.842813    2.970511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.462328  see above
  kinetic energy EKIN   =        15.132299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.330029 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1857: real time      0.2134
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135927.95 KBytes
  max/ min on nodes  :       7028.95       4319.56

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      9.4794: real time      9.5874


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7851: real time      2.8040
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9090: real time      2.9289

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5870039E-01  (-0.3923879E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1814535 magnetization 

  free energy =  -0.179740358885E+04  energy without entropy=  -0.179740358884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3007: real time      0.3023
  RMM-DIIS:  cpu time      1.0662: real time      1.0736
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5467: real time      1.5570

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2451416E-02  (-0.2543017E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1821886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075

  free energy =  -0.179740604026E+04  energy without entropy=  -0.179740604026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0746
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2628: real time      0.2643
  RMM-DIIS:  cpu time      1.2472: real time      1.2743
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7083: real time      1.7381

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.6346747E-03  (-0.6257529E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1824723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.179740667494E+04  energy without entropy=  -0.179740667493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8957: real time      0.9021
    ORTHCH:  cpu time      0.0940: real time      0.0944
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.2926: real time      1.3014

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.5473362E-04  (-0.7165030E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1824723 magnetization 

  free energy =  -0.179740672967E+04  energy without entropy=  -0.179740672967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0596
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5951: real time      0.5984
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.40672967 eV

  energy  without entropy=    -1797.40672967  energy(sigma->0) =    -1797.40672967
 
 d Force =-0.5604830E-01[-0.126E+00, 0.136E-01]  d Energy =-0.5559819E-01-0.450E-03
 d Force =-0.2391828E+01[-0.276E+01,-0.203E+01]  d Ewald  =-0.2391757E+01-0.718E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.438362    1.145961
  FORCE total and by dimension   19.848633    3.086572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.406730  see above
  kinetic energy EKIN   =        15.076202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.330528 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1933: real time      0.2006
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135934.91 KBytes
  max/ min on nodes  :       7030.27       4317.80

    ORTHCH:  cpu time      0.2241: real time      0.2258
     LOOP+:  cpu time      8.8238: real time      8.9107


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9326: real time      2.9541
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0565: real time      3.0789

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6921794E-01  (-0.4388657E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1844811 magnetization 

  free energy =  -0.179733745699E+04  energy without entropy=  -0.179733745695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1021: real time      0.1027
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0271: real time      1.0342
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4804: real time      1.4900

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2336676E-02  (-0.2433905E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1841237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  0.7593

  free energy =  -0.179733979367E+04  energy without entropy=  -0.179733979362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2224: real time      1.2312
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6349: real time      1.6469

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5641218E-03  (-0.5548518E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1837695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482  0.6482

  free energy =  -0.179734035779E+04  energy without entropy=  -0.179734035774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8855: real time      0.8931
    ORTHCH:  cpu time      0.0792: real time      0.0798
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.2664: real time      1.2764

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5535626E-04  (-0.6788184E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1837695 magnetization 

  free energy =  -0.179734041315E+04  energy without entropy=  -0.179734041310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5837: real time      0.5877
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34041315 eV

  energy  without entropy=    -1797.34041310  energy(sigma->0) =    -1797.34041312
 
 d Force =-0.6682911E-01[-0.137E+00, 0.322E-02]  d Energy =-0.6631652E-01-0.513E-03
 d Force =-0.2477939E+01[-0.284E+01,-0.212E+01]  d Ewald  =-0.2477855E+01-0.838E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0901


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.596189    1.147261
  FORCE total and by dimension   19.871147    3.198023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.340413  see above
  kinetic energy EKIN   =        15.009360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.331053 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1908: real time      0.2049
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135937.19 KBytes
  max/ min on nodes  :       7030.35       4316.98

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.7886: real time      8.8816


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7955: real time      2.8150
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9206: real time      2.9410

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8089220E-01  (-0.3064797E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1852699 magnetization 

  free energy =  -0.179725946559E+04  energy without entropy=  -0.179725946518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0294: real time      1.0368
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4400: real time      1.4499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2220346E-02  (-0.2286323E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1858965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  0.6210

  free energy =  -0.179726168593E+04  energy without entropy=  -0.179726168552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2201: real time      1.2290
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6289: real time      1.6408

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5684449E-03  (-0.5642483E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1861891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5401
  0.5401  0.5401

  free energy =  -0.179726225438E+04  energy without entropy=  -0.179726225397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2284
  RMM-DIIS:  cpu time      0.8865: real time      0.8933
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2417: real time      1.2506

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.5526468E-04  (-0.6658582E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1861891 magnetization 

  free energy =  -0.179726230964E+04  energy without entropy=  -0.179726230924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5855
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26230964 eV

  energy  without entropy=    -1797.26230924  energy(sigma->0) =    -1797.26230944
 
 d Force =-0.7859795E-01[-0.149E+00,-0.804E-02]  d Energy =-0.7810350E-01-0.494E-03
 d Force =-0.2562284E+01[-0.292E+01,-0.221E+01]  d Ewald  =-0.2562190E+01-0.942E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.734016    1.150032
  FORCE total and by dimension   19.919145    3.287288
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.262310  see above
  kinetic energy EKIN   =        14.930808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.331502 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1907: real time      0.1986
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135940.04 KBytes
  max/ min on nodes  :       7032.62       4315.59

    ORTHCH:  cpu time      0.2211: real time      0.2229
     LOOP+:  cpu time      8.5718: real time      8.6438


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9826: real time      3.0060
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1133: real time      3.1375

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9247553E-01  (-0.3090586E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1887131 magnetization 

  free energy =  -0.179716977885E+04  energy without entropy=  -0.179716977626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1025: real time      0.1032
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2379: real time      0.2396
  RMM-DIIS:  cpu time      1.0504: real time      1.0589
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5166: real time      1.5281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2017693E-02  (-0.2107461E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1881762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5051
  0.5051

  free energy =  -0.179717179655E+04  energy without entropy=  -0.179717179394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.2260: real time      1.2355
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6392: real time      1.6513

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5198861E-03  (-0.5213205E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1878142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937  0.6937

  free energy =  -0.179717231643E+04  energy without entropy=  -0.179717231387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8930: real time      0.8999
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2519: real time      1.2613

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3089276E-04  (-0.6367503E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1878142 magnetization 

  free energy =  -0.179717234732E+04  energy without entropy=  -0.179717234480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5886: real time      0.5927
    FORCOR:  cpu time      0.1015: real time      0.1175
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.17234732 eV

  energy  without entropy=    -1797.17234480  energy(sigma->0) =    -1797.17234606
 
 d Force =-0.9047031E-01[-0.161E+00,-0.200E-01]  d Energy =-0.8996232E-01-0.508E-03
 d Force =-0.2639109E+01[-0.299E+01,-0.229E+01]  d Ewald  =-0.2639017E+01-0.924E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.842763    1.154281
  FORCE total and by dimension   19.992733    3.347189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.172347  see above
  kinetic energy EKIN   =        14.840449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.331899 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1846: real time      0.2113
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.83 KBytes
  max/ min on nodes  :       7035.59       4313.20

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time      8.8680: real time      8.9864


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9349: real time      2.9545
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0594: real time      3.0798

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1029791E+00  (-0.3509075E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1897346 magnetization 

  free energy =  -0.179706933733E+04  energy without entropy=  -0.179706932520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      1.0356: real time      1.0441
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4644

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1957340E-02  (-0.2093516E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1904147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022

  free energy =  -0.179707129467E+04  energy without entropy=  -0.179707128176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2585: real time      0.2599
  RMM-DIIS:  cpu time      1.2571: real time      1.2661
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6977: real time      1.7093

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4722910E-03  (-0.4752887E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1906268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  0.8269  0.8269

  free energy =  -0.179707176696E+04  energy without entropy=  -0.179707175424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8949: real time      0.9011
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2623

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.2281130E-04  (-0.6205159E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1906268 magnetization 

  free energy =  -0.179707178977E+04  energy without entropy=  -0.179707177743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5795: real time      0.5826
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07178977 eV

  energy  without entropy=    -1797.07177743  energy(sigma->0) =    -1797.07178360
 
 d Force =-0.1009955E+00[-0.171E+00,-0.309E-01]  d Energy =-0.1005576E+00-0.438E-03
 d Force =-0.2702459E+01[-0.305E+01,-0.236E+01]  d Ewald  =-0.2702371E+01-0.881E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.922726    1.160260
  FORCE total and by dimension   20.096295    3.378575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.071790  see above
  kinetic energy EKIN   =        14.739638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332152 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1914: real time      0.1989
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135944.80 KBytes
  max/ min on nodes  :       7038.95       4311.92

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.8046: real time      8.8741


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8037: real time      2.8228
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9286: real time      2.9486

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1108549E+00  (-0.2611061E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1936298 magnetization 

  free energy =  -0.179696091206E+04  energy without entropy=  -0.179696086451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0250: real time      1.0321
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0659: real time      0.0662
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.4546: real time      1.4642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1817112E-02  (-0.1898445E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1929764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.179696272918E+04  energy without entropy=  -0.179696268069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0732
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2436: real time      0.2451
  RMM-DIIS:  cpu time      1.2240: real time      1.2328
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6619: real time      1.6732

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4318976E-03  (-0.4362788E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1923865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840  0.6840

  free energy =  -0.179696316107E+04  energy without entropy=  -0.179696311291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2310
  RMM-DIIS:  cpu time      0.8679: real time      0.8739
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2259: real time      1.2341

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3144456E-04  (-0.5392640E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1923865 magnetization 

  free energy =  -0.179696319252E+04  energy without entropy=  -0.179696314472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5871
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.96319252 eV

  energy  without entropy=    -1796.96314472  energy(sigma->0) =    -1796.96316862
 
 d Force =-0.1090118E+00[-0.178E+00,-0.395E-01]  d Energy =-0.1085973E+00-0.415E-03
 d Force =-0.2745906E+01[-0.308E+01,-0.241E+01]  d Ewald  =-0.2745834E+01-0.723E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0885


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.972052    1.167548
  FORCE total and by dimension   20.222527    3.379950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.963193  see above
  kinetic energy EKIN   =        14.630878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332315 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1845: real time      0.2304
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.16 KBytes
  max/ min on nodes  :       7041.46       4310.09

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.6123: real time      8.7293


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7729: real time      2.7922
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8974: real time      2.9174

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1158745E+00  (-0.2336633E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1942857 magnetization 

  free energy =  -0.179684728660E+04  energy without entropy=  -0.179684713995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0796
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      1.0333: real time      1.0404
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4703

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2118885E-02  (-0.2178377E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1949066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  0.6917

  free energy =  -0.179684940548E+04  energy without entropy=  -0.179684926017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2324: real time      1.2420
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0810: real time      0.0813
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6846

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.6234430E-03  (-0.6241696E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1951654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6118  0.6118

  free energy =  -0.179685002892E+04  energy without entropy=  -0.179684988421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8732: real time      0.8807
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2376

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4311992E-04  (-0.5469957E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1951654 magnetization 

  free energy =  -0.179685007204E+04  energy without entropy=  -0.179684992764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5776: real time      0.5811
    FORCOR:  cpu time      0.1029: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.85007204 eV

  energy  without entropy=    -1796.84992764  energy(sigma->0) =    -1796.84999984
 
 d Force =-0.1135386E+00[-0.182E+00,-0.449E-01]  d Energy =-0.1131205E+00-0.418E-03
 d Force =-0.2763712E+01[-0.309E+01,-0.244E+01]  d Ewald  =-0.2763652E+01-0.594E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.986692    1.175865
  FORCE total and by dimension   20.366584    3.348413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.850072  see above
  kinetic energy EKIN   =        14.517644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332428 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   386.228
 mean temperature <T/S>/<1/S>  :   386.228

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1970: real time      0.2093
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135956.25 KBytes
  max/ min on nodes  :       7041.51       4308.87

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.6004: real time      8.6744


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9823: real time      3.0041
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1104: real time      3.1331

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1156617E+00  (-0.3786540E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1979252 magnetization 

  free energy =  -0.179673436720E+04  energy without entropy=  -0.179673401757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2375: real time      0.2389
  RMM-DIIS:  cpu time      1.1238: real time      1.1341
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5486: real time      1.5616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2048119E-02  (-0.2149021E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1972853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179673641532E+04  energy without entropy=  -0.179673606735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.2989: real time      1.3079
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7133: real time      1.7248

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4860455E-03  (-0.4871076E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1967899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6068  0.6068

  free energy =  -0.179673690137E+04  energy without entropy=  -0.179673655592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      0.8699: real time      0.8762
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2404

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4213472E-04  (-0.6048990E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1967899 magnetization 

  free energy =  -0.179673694350E+04  energy without entropy=  -0.179673659857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5847: real time      0.5919
    FORCOR:  cpu time      0.1020: real time      0.1116
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73694350 eV

  energy  without entropy=    -1796.73659857  energy(sigma->0) =    -1796.73677104
 
 d Force =-0.1135353E+00[-0.181E+00,-0.461E-01]  d Energy =-0.1131285E+00-0.407E-03
 d Force =-0.2751727E+01[-0.307E+01,-0.243E+01]  d Ewald  =-0.2751681E+01-0.462E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.1026


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.968294    1.184442
  FORCE total and by dimension   20.515131    3.285340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.736943  see above
  kinetic energy EKIN   =        14.404442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332501 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1858: real time      0.2118
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.03 KBytes
  max/ min on nodes  :       7044.19       4309.42

    ORTHCH:  cpu time      0.2244: real time      0.2259
     LOOP+:  cpu time      8.9648: real time      9.0774


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1057: real time      0.1064
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7603: real time      2.7796
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9327: real time      2.9530

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1100737E+00  (-0.2427480E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1980572 magnetization 

  free energy =  -0.179662682767E+04  energy without entropy=  -0.179662616663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0965: real time      0.0971
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0273: real time      1.0344
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0542: real time      0.0544
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4772: real time      1.4873

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648594E-02  (-0.1737187E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1990085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870

  free energy =  -0.179662847626E+04  energy without entropy=  -0.179662781968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2633: real time      1.2735
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6741: real time      1.6868

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4438773E-03  (-0.4477740E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1995355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794  0.6794

  free energy =  -0.179662892014E+04  energy without entropy=  -0.179662826358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8608: real time      0.8672
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2173: real time      1.2260

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2385694E-04  (-0.4802748E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1995355 magnetization 

  free energy =  -0.179662894400E+04  energy without entropy=  -0.179662828538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6289: real time      0.6325
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0695: real time      0.0697
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.62894400 eV

  energy  without entropy=    -1796.62828538  energy(sigma->0) =    -1796.62861469
 
 d Force =-0.1083733E+00[-0.175E+00,-0.422E-01]  d Energy =-0.1079995E+00-0.374E-03
 d Force =-0.2707876E+01[-0.302E+01,-0.240E+01]  d Ewald  =-0.2707836E+01-0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.918461    1.192475
  FORCE total and by dimension   20.654265    3.191638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.628944  see above
  kinetic energy EKIN   =        14.296391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332553 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1925: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135972.91 KBytes
  max/ min on nodes  :       7047.61       4308.77

    ORTHCH:  cpu time      0.2244: real time      0.2259
     LOOP+:  cpu time      8.7130: real time      8.7893


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7572: real time      2.7765
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8812: real time      2.9014

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1003634E+00  (-0.2651410E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2021528 magnetization 

  free energy =  -0.179652855674E+04  energy without entropy=  -0.179652752355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      1.0898: real time      1.0975
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5086: real time      1.5193

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2016126E-02  (-0.2161540E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2012476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.179653057287E+04  energy without entropy=  -0.179652952387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2442: real time      0.2458
  RMM-DIIS:  cpu time      1.2742: real time      1.2836
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7023: real time      1.7144

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5628567E-03  (-0.5715153E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2006399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  0.7666  0.7666

  free energy =  -0.179653113573E+04  energy without entropy=  -0.179653008768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2383: real time      0.2398
  RMM-DIIS:  cpu time      0.9132: real time      0.9195
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2803: real time      1.2890

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1969057E-04  (-0.6203337E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2006399 magnetization 

  free energy =  -0.179653115542E+04  energy without entropy=  -0.179653010570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0538
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5922: real time      0.5963
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53115542 eV

  energy  without entropy=    -1796.53010570  energy(sigma->0) =    -1796.53063056
 
 d Force =-0.9814002E-01[-0.163E+00,-0.332E-01]  d Energy =-0.9778858E-01-0.351E-03
 d Force =-0.2633067E+01[-0.293E+01,-0.233E+01]  d Ewald  =-0.2633026E+01-0.412E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0836


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.838882    1.199077
  FORCE total and by dimension   20.768618    3.159035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.531155  see above
  kinetic energy EKIN   =        14.198526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332630 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1838: real time      0.2122
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135977.91 KBytes
  max/ min on nodes  :       7049.24       4308.36

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.7252: real time      8.8236


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8293: real time      2.8488
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9554: real time      2.9759

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8564192E-01  (-0.2948992E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2014237 magnetization 

  free energy =  -0.179644549381E+04  energy without entropy=  -0.179644407614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0793
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.0331: real time      1.0403
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4692: real time      1.4790

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1860580E-02  (-0.1937737E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2023684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062

  free energy =  -0.179644735439E+04  energy without entropy=  -0.179644589662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2704: real time      0.2722
  RMM-DIIS:  cpu time      1.2737: real time      1.2837
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0613: real time      0.0619
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7403: real time      1.7537

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4997252E-03  (-0.5007123E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2027942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6985
  0.6985  0.6985

  free energy =  -0.179644785411E+04  energy without entropy=  -0.179644639280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2601: real time      0.2622
  RMM-DIIS:  cpu time      1.0412: real time      1.0506
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4519

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3258875E-04  (-0.5654109E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2027942 magnetization 

  free energy =  -0.179644788670E+04  energy without entropy=  -0.179644642222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0615: real time      0.0618
    FORLOC:  cpu time      0.0442: real time      0.0446
    FORNL :  cpu time      0.6692: real time      0.6740
    FORCOR:  cpu time      0.1152: real time      0.1159
    FORHAR:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.44788670 eV

  energy  without entropy=    -1796.44642222  energy(sigma->0) =    -1796.44715446
 
 d Force =-0.8361431E-01[-0.148E+00,-0.196E-01]  d Energy =-0.8326872E-01-0.346E-03
 d Force =-0.2531068E+01[-0.282E+01,-0.224E+01]  d Ewald  =-0.2531018E+01-0.502E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0831


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.958411    1.203605
  FORCE total and by dimension   20.847058    3.312217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.447887  see above
  kinetic energy EKIN   =        14.115107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.332780 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2106: real time      0.2179
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135973.71 KBytes
  max/ min on nodes  :       7050.97       4309.84

    ORTHCH:  cpu time      0.2627: real time      0.2642
     LOOP+:  cpu time      9.1397: real time      9.2166


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time      4.5152: real time      4.5494
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.6535: real time      4.6887

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6790332E-01  (-0.3131796E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2045127 magnetization 

  free energy =  -0.179637995079E+04  energy without entropy=  -0.179637815224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0633
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2638: real time      0.2658
  RMM-DIIS:  cpu time      1.1316: real time      1.1418
    ORTHCH:  cpu time      0.0625: real time      0.0629
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0627: real time      0.0632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5992: real time      1.6132

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1847706E-02  (-0.1939710E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2036963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.179638179850E+04  energy without entropy=  -0.179637995742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0628
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2615: real time      0.2636
  RMM-DIIS:  cpu time      1.3513: real time      1.3639
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8132: real time      1.8294

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4633718E-03  (-0.4625622E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2030950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546  0.6546

  free energy =  -0.179638226187E+04  energy without entropy=  -0.179638042083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0619
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.3073: real time      0.3095
  RMM-DIIS:  cpu time      0.9584: real time      0.9667
    ORTHCH:  cpu time      0.0617: real time      0.0624
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4027: real time      1.4148

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3475246E-04  (-0.5536395E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2030950 magnetization 

  free energy =  -0.179638229662E+04  energy without entropy=  -0.179638045118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0636: real time      0.0640
    FORLOC:  cpu time      0.0455: real time      0.0457
    FORNL :  cpu time      0.6822: real time      0.6873
    FORCOR:  cpu time      0.1162: real time      0.1167
    FORHAR:  cpu time      0.0588: real time      0.0590
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.38229662 eV

  energy  without entropy=    -1796.38045118  energy(sigma->0) =    -1796.38137390
 
 d Force =-0.6593974E-01[-0.129E+00,-0.263E-02]  d Energy =-0.6559008E-01-0.350E-03
 d Force =-0.2407923E+01[-0.270E+01,-0.212E+01]  d Ewald  =-0.2407865E+01-0.583E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.007466    1.205579
  FORCE total and by dimension   20.881246    3.372538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.382297  see above
  kinetic energy EKIN   =        14.049259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.333038 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.2032: real time      0.2364
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135971.34 KBytes
  max/ min on nodes  :       7052.68       4308.73

    ORTHCH:  cpu time      0.2927: real time      0.2946
     LOOP+:  cpu time     11.0485: real time     11.1814


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0650
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      3.0399: real time      3.0607
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1805: real time      3.2023

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4885476E-01  (-0.2817582E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2026163 magnetization 

  free energy =  -0.179633340710E+04  energy without entropy=  -0.179633129026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2480: real time      0.2496
  RMM-DIIS:  cpu time      1.0713: real time      1.0790
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5076: real time      1.5180

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1879228E-02  (-0.1966292E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2038495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.179633528633E+04  energy without entropy=  -0.179633312458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2365: real time      0.2380
  RMM-DIIS:  cpu time      1.2627: real time      1.2717
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6816: real time      1.6932

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5139769E-03  (-0.5129446E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2043459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5837
  0.5837  0.5837

  free energy =  -0.179633580031E+04  energy without entropy=  -0.179633364001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      0.8615: real time      0.8677
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2349

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3811929E-04  (-0.5344459E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2043459 magnetization 

  free energy =  -0.179633583843E+04  energy without entropy=  -0.179633367560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6011: real time      0.6049
    FORCOR:  cpu time      0.1137: real time      0.1142
    FORHAR:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33583843 eV

  energy  without entropy=    -1796.33367560  energy(sigma->0) =    -1796.33475702
 
 d Force =-0.4677780E-01[-0.110E+00, 0.165E-01]  d Energy =-0.4645819E-01-0.320E-03
 d Force =-0.2272060E+01[-0.256E+01,-0.198E+01]  d Ewald  =-0.2271976E+01-0.834E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.953642    1.204839
  FORCE total and by dimension   20.868421    3.337330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.335838  see above
  kinetic energy EKIN   =        14.002460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.333379 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.2091: real time      0.2171
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135966.88 KBytes
  max/ min on nodes  :       7051.47       4307.85

    ORTHCH:  cpu time      0.2532: real time      0.2552
     LOOP+:  cpu time      9.0536: real time      9.1273


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0638
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      3.0751: real time      3.1018
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2139: real time      3.2419

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3017076E-01  (-0.3261744E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2049356 magnetization 

  free energy =  -0.179630562955E+04  energy without entropy=  -0.179630327439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2520: real time      0.2536
  RMM-DIIS:  cpu time      1.0771: real time      1.0847
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5221: real time      1.5325

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1953891E-02  (-0.2083496E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2043237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.179630758344E+04  energy without entropy=  -0.179630520499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2390: real time      0.2406
  RMM-DIIS:  cpu time      1.2717: real time      1.2810
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6952: real time      1.7072

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5249492E-03  (-0.5281578E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2037671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638  0.6638

  free energy =  -0.179630810839E+04  energy without entropy=  -0.179630573107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2912: real time      0.2929
  RMM-DIIS:  cpu time      0.8813: real time      0.8878
    ORTHCH:  cpu time      0.1066: real time      0.1088
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3523: real time      1.3632

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2842428E-04  (-0.5730810E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2037671 magnetization 

  free energy =  -0.179630813682E+04  energy without entropy=  -0.179630575514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0601: real time      0.0608
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5972: real time      0.6064
    FORCOR:  cpu time      0.1046: real time      0.1050
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30813682 eV

  energy  without entropy=    -1796.30575514  energy(sigma->0) =    -1796.30694598
 
 d Force =-0.2806600E-01[-0.917E-01, 0.355E-01]  d Energy =-0.2770161E-01-0.364E-03
 d Force =-0.2132496E+01[-0.242E+01,-0.184E+01]  d Ewald  =-0.2132403E+01-0.925E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0846


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.798323    1.201499
  FORCE total and by dimension   20.810568    3.208838
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.308137  see above
  kinetic energy EKIN   =        13.974261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.333876 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1867: real time      0.2144
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135966.36 KBytes
  max/ min on nodes  :       7054.16       4307.09

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      9.1505: real time      9.2646


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8126: real time      2.8334
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9377: real time      2.9593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1372952E-01  (-0.3199012E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2014149 magnetization 

  free energy =  -0.179629437887E+04  energy without entropy=  -0.179629190438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2524: real time      0.2539
  RMM-DIIS:  cpu time      1.0901: real time      1.0984
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5250: real time      1.5359

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1921148E-02  (-0.2078868E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2032304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.179629630002E+04  energy without entropy=  -0.179629381369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2332
  RMM-DIIS:  cpu time      1.2260: real time      1.2416
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6592

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5335364E-03  (-0.5364622E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2041366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7408
  0.7408  0.7408

  free energy =  -0.179629683355E+04  energy without entropy=  -0.179629433928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8855: real time      0.8920
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2522

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2483392E-04  (-0.6026303E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2041366 magnetization 

  free energy =  -0.179629685839E+04  energy without entropy=  -0.179629436395E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5845: real time      0.5885
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.29685839 eV

  energy  without entropy=    -1796.29436395  energy(sigma->0) =    -1796.29561117
 
 d Force =-0.1163690E-01[-0.761E-01, 0.529E-01]  d Energy =-0.1127843E-01-0.358E-03
 d Force =-0.1998730E+01[-0.229E+01,-0.171E+01]  d Ewald  =-0.1998636E+01-0.947E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.550090    1.196108
  FORCE total and by dimension   20.717202    2.996848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.296858  see above
  kinetic energy EKIN   =        13.962401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.334457 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1943: real time      0.2006
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135962.59 KBytes
  max/ min on nodes  :       7054.48       4309.34

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.7191: real time      8.7995


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8419: real time      2.8612
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9663: real time      2.9864

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1120711E-02  (-0.3142567E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2034454 magnetization 

  free energy =  -0.179629571284E+04  energy without entropy=  -0.179629322141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0803
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0304: real time      1.0374
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4606: real time      1.4759

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1893352E-02  (-0.2037849E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2031576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.179629760620E+04  energy without entropy=  -0.179629510677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2237: real time      1.2322
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6509

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4774532E-03  (-0.4790150E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2028595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  0.7609  0.7609

  free energy =  -0.179629808365E+04  energy without entropy=  -0.179629558071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8852: real time      0.8916
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2543

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2523035E-04  (-0.6051579E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.2028595 magnetization 

  free energy =  -0.179629810888E+04  energy without entropy=  -0.179629560620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0533: real time      0.0536
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5889
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.29810888 eV

  energy  without entropy=    -1796.29560620  energy(sigma->0) =    -1796.29685754
 
 d Force = 0.9382251E-03[-0.647E-01, 0.666E-01]  d Energy = 0.1250491E-02-0.312E-03
 d Force =-0.1878791E+01[-0.217E+01,-0.158E+01]  d Ewald  =-0.1878707E+01-0.840E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0827


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.220947    1.189429
  FORCE total and by dimension   20.601509    2.836402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.298109  see above
  kinetic energy EKIN   =        13.963058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.335051 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1895: real time      0.2118
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135974.38 KBytes
  max/ min on nodes  :       7053.05       4311.80

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6631: real time      8.7569


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.6493: real time      2.6682
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7734: real time      2.7932

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6950155E-02  (-0.2553143E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2002623 magnetization 

  free energy =  -0.179630503380E+04  energy without entropy=  -0.179630262202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0958: real time      1.1048
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5241: real time      1.5357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1795310E-02  (-0.1904202E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2017221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.179630682911E+04  energy without entropy=  -0.179630443021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0801
    SETDIJ:  cpu time      0.0302: real time      0.0303
    EDDIAG:  cpu time      0.2702: real time      0.2738
  RMM-DIIS:  cpu time      1.3130: real time      1.3227
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8267

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4550686E-03  (-0.4541048E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2025315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960  0.6960

  free energy =  -0.179630728418E+04  energy without entropy=  -0.179630487070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2461: real time      0.2477
  RMM-DIIS:  cpu time      0.8964: real time      0.9026
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2746: real time      1.2832

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2951150E-04  (-0.5539488E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2025315 magnetization 

  free energy =  -0.179630731369E+04  energy without entropy=  -0.179630490349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5968: real time      0.6002
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30731369 eV

  energy  without entropy=    -1796.30490349  energy(sigma->0) =    -1796.30610859
 
 d Force = 0.8941239E-02[-0.579E-01, 0.758E-01]  d Energy = 0.9204815E-02-0.264E-03
 d Force =-0.1779507E+01[-0.208E+01,-0.148E+01]  d Ewald  =-0.1779443E+01-0.641E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.024983    1.182456
  FORCE total and by dimension   20.480743    2.899500
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.307314  see above
  kinetic energy EKIN   =        13.971697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.335617 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   364.661
 mean temperature <T/S>/<1/S>  :   364.661

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2334: real time      0.2468
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135968.95 KBytes
  max/ min on nodes  :       7051.40       4313.64

    ORTHCH:  cpu time      0.2283: real time      0.2296
     LOOP+:  cpu time      8.8160: real time      8.8947


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8189: real time      2.8404
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9677

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9841767E-02  (-0.2483795E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2009955 magnetization 

  free energy =  -0.179631712595E+04  energy without entropy=  -0.179631488720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2333: real time      0.2349
  RMM-DIIS:  cpu time      1.0928: real time      1.1001
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5078: real time      1.5177

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2008825E-02  (-0.2107922E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2011087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.179631913478E+04  energy without entropy=  -0.179631688837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      1.2406: real time      1.2494
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6677

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.5633483E-03  (-0.5668664E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2009794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515  0.6515

  free energy =  -0.179631969812E+04  energy without entropy=  -0.179631745629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9111: real time      0.9174
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2695: real time      1.2786

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3029489E-04  (-0.5632731E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2009794 magnetization 

  free energy =  -0.179631972842E+04  energy without entropy=  -0.179631748862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5823: real time      0.5906
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.31972842 eV

  energy  without entropy=    -1796.31748862  energy(sigma->0) =    -1796.31860852
 
 d Force = 0.1208199E-01[-0.560E-01, 0.802E-01]  d Energy = 0.1241472E-01-0.333E-03
 d Force =-0.1704966E+01[-0.201E+01,-0.140E+01]  d Ewald  =-0.1704932E+01-0.332E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.030338    1.175795
  FORCE total and by dimension   20.365365    2.924897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.319728  see above
  kinetic energy EKIN   =        13.983487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.336242 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1844: real time      0.2119
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135957.55 KBytes
  max/ min on nodes  :       7048.77       4314.53

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.7146: real time      8.8174


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7238: real time      2.7429
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8488: real time      2.8687

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8460107E-02  (-0.3262735E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1983660 magnetization 

  free energy =  -0.179632815823E+04  energy without entropy=  -0.179632614488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0584: real time      1.0659
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4674: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1954772E-02  (-0.2072977E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1995839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.179633011300E+04  energy without entropy=  -0.179632813589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      1.2224: real time      1.2311
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6429

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4922011E-03  (-0.4927655E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2002592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930  0.6930

  free energy =  -0.179633060520E+04  energy without entropy=  -0.179632861852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2804: real time      0.2822
  RMM-DIIS:  cpu time      0.8707: real time      0.8773
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2794: real time      1.2887

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3065880E-04  (-0.5970235E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2002592 magnetization 

  free energy =  -0.179633063586E+04  energy without entropy=  -0.179632864993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33063586 eV

  energy  without entropy=    -1796.32864993  energy(sigma->0) =    -1796.32964290
 
 d Force = 0.1049035E-01[-0.587E-01, 0.797E-01]  d Energy = 0.1090744E-01-0.417E-03
 d Force =-0.1657249E+01[-0.197E+01,-0.134E+01]  d Ewald  =-0.1657253E+01 0.344E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.006462    1.170503
  FORCE total and by dimension   20.273700    2.919172
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.330636  see above
  kinetic energy EKIN   =        13.993726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.336909 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1937: real time      0.2006
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135957.84 KBytes
  max/ min on nodes  :       7048.12       4314.77

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5754: real time      8.6430


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0580
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7905: real time      2.8100
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9136: real time      2.9340

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3161694E-02  (-0.2485333E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1986308 magnetization 

  free energy =  -0.179633376690E+04  energy without entropy=  -0.179633207654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.0704: real time      1.0780
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4900: real time      1.5006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1836617E-02  (-0.1965612E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1988698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.179633560351E+04  energy without entropy=  -0.179633391881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2417: real time      0.2434
  RMM-DIIS:  cpu time      1.2730: real time      1.2820
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7008: real time      1.7126

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4936968E-03  (-0.4989455E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1988922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.179633609721E+04  energy without entropy=  -0.179633441255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.1095
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2420: real time      0.2436
  RMM-DIIS:  cpu time      0.8923: real time      0.8989
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2715: real time      1.3231

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2485033E-04  (-0.5602175E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1988922 magnetization 

  free energy =  -0.179633612206E+04  energy without entropy=  -0.179633443775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6011: real time      0.6045
    FORCOR:  cpu time      0.1157: real time      0.1162
    FORHAR:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33612206 eV

  energy  without entropy=    -1796.33443775  energy(sigma->0) =    -1796.33527991
 
 d Force = 0.5106339E-02[-0.648E-01, 0.750E-01]  d Energy = 0.5486199E-02-0.380E-03
 d Force =-0.1635915E+01[-0.196E+01,-0.131E+01]  d Ewald  =-0.1635960E+01 0.445E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.042891    1.166933
  FORCE total and by dimension   20.211869    2.883754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.336122  see above
  kinetic energy EKIN   =        13.998637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.337485 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2234: real time      0.2299
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135959.36 KBytes
  max/ min on nodes  :       7049.73       4315.40

    ORTHCH:  cpu time      0.2271: real time      0.2286
     LOOP+:  cpu time      8.7941: real time      8.9057


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7372: real time      2.7560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8628: real time      2.8824

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5090779E-02  (-0.2952439E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1963994 magnetization 

  free energy =  -0.179633100643E+04  energy without entropy=  -0.179632963091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      1.1057: real time      1.1131
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5216: real time      1.5317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938836E-02  (-0.2080313E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1975215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.179633294527E+04  energy without entropy=  -0.179633160216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2916: real time      0.2948
  RMM-DIIS:  cpu time      1.2546: real time      1.2635
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7395: real time      1.7527

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5057901E-03  (-0.5089059E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1981868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171  0.7171

  free energy =  -0.179633345106E+04  energy without entropy=  -0.179633209989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      0.9056: real time      0.9123
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.2701: real time      1.2791

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2547354E-04  (-0.6084526E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1981868 magnetization 

  free energy =  -0.179633347653E+04  energy without entropy=  -0.179633212060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0833: real time      0.0837
    FORLOC:  cpu time      0.0426: real time      0.0427
    FORNL :  cpu time      0.5947: real time      0.5985
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33347653 eV

  energy  without entropy=    -1796.33212060  energy(sigma->0) =    -1796.33279857
 
 d Force =-0.3008675E-02[-0.734E-01, 0.674E-01]  d Energy =-0.2645529E-02-0.363E-03
 d Force =-0.1639316E+01[-0.197E+01,-0.131E+01]  d Ewald  =-0.1639397E+01 0.813E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.051670    1.165162
  FORCE total and by dimension   20.181198    2.818092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.333477  see above
  kinetic energy EKIN   =        13.995495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.337982 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1933: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135959.76 KBytes
  max/ min on nodes  :       7049.35       4316.38

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.7894: real time      8.8580


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8600: real time      2.8809
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9837: real time      3.0056

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1486267E-01  (-0.3006408E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1967532 magnetization 

  free energy =  -0.179631858839E+04  energy without entropy=  -0.179631754210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0227: real time      1.0299
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4491

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914175E-02  (-0.2040090E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1969996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179632050256E+04  energy without entropy=  -0.179631946944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2300: real time      1.2387
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6401: real time      1.6514

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4735128E-03  (-0.4750075E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1971671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360  0.7360

  free energy =  -0.179632097608E+04  energy without entropy=  -0.179631994075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8727: real time      0.8803
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2488: real time      1.2586

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2839250E-04  (-0.6037350E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1971671 magnetization 

  free energy =  -0.179632100447E+04  energy without entropy=  -0.179631996701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0434: real time      0.0435
    FORNL :  cpu time      0.6127: real time      0.6161
    FORCOR:  cpu time      0.1038: real time      0.1076
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.32100447 eV

  energy  without entropy=    -1796.31996701  energy(sigma->0) =    -1796.32048574
 
 d Force =-0.1280251E-01[-0.833E-01, 0.577E-01]  d Energy =-0.1247206E-01-0.330E-03
 d Force =-0.1664377E+01[-0.200E+01,-0.133E+01]  d Ewald  =-0.1664492E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.024308    1.165151
  FORCE total and by dimension   20.181010    2.728899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.321004  see above
  kinetic energy EKIN   =        13.982619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.338385 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1835: real time      0.2121
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.45 KBytes
  max/ min on nodes  :       7048.95       4318.81

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.6910: real time      8.7936


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8042: real time      2.8230
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9299: real time      2.9496

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2545141E-01  (-0.2577494E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1950093 magnetization 

  free energy =  -0.179629552467E+04  energy without entropy=  -0.179629476212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0699
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.0291: real time      1.0368
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4452: real time      1.4606

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2103756E-02  (-0.2218568E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1962199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.179629762842E+04  energy without entropy=  -0.179629687718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      1.3469: real time      1.3570
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7709: real time      1.7843

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5924763E-03  (-0.5921319E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1969327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723  0.6723

  free energy =  -0.179629822090E+04  energy without entropy=  -0.179629746801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2555: real time      0.2571
  RMM-DIIS:  cpu time      0.9295: real time      0.9363
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3200: real time      1.3294

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3735900E-04  (-0.6394057E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1969327 magnetization 

  free energy =  -0.179629825826E+04  energy without entropy=  -0.179629750409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6097: real time      0.6132
    FORCOR:  cpu time      0.1044: real time      0.1049
    FORHAR:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.29825826 eV

  energy  without entropy=    -1796.29750409  energy(sigma->0) =    -1796.29788117
 
 d Force =-0.2316378E-01[-0.935E-01, 0.472E-01]  d Energy =-0.2274621E-01-0.418E-03
 d Force =-0.1707569E+01[-0.204E+01,-0.137E+01]  d Ewald  =-0.1707699E+01 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.964068    1.166782
  FORCE total and by dimension   20.209263    2.622356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.298258  see above
  kinetic energy EKIN   =        13.959437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.338821 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1953: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.26 KBytes
  max/ min on nodes  :       7049.29       4319.43

    ORTHCH:  cpu time      0.2295: real time      0.2308
     LOOP+:  cpu time      8.8597: real time      8.9342


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8241: real time      2.8434
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9483: real time      2.9686

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3569804E-01  (-0.3776928E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1965135 magnetization 

  free energy =  -0.179626252286E+04  energy without entropy=  -0.179626199595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0274: real time      1.0351
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4439: real time      1.4542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2209835E-02  (-0.2311351E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1964966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.179626473270E+04  energy without entropy=  -0.179626421194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2335: real time      1.2421
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6432: real time      1.6544

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5813642E-03  (-0.5779551E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1964588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623  0.6623

  free energy =  -0.179626531406E+04  energy without entropy=  -0.179626479301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1124
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2258: real time      0.2272
  RMM-DIIS:  cpu time      0.9002: real time      0.9065
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3069: real time      1.3156

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4237721E-04  (-0.6659597E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1964588 magnetization 

  free energy =  -0.179626535644E+04  energy without entropy=  -0.179626483377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.26535644 eV

  energy  without entropy=    -1796.26483377  energy(sigma->0) =    -1796.26509511
 
 d Force =-0.3324924E-01[-0.103E+00, 0.368E-01]  d Energy =-0.3290182E-01-0.347E-03
 d Force =-0.1764684E+01[-0.210E+01,-0.142E+01]  d Ewald  =-0.1764823E+01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0881


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.979447    1.169575
  FORCE total and by dimension   20.257628    2.532197
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.265356  see above
  kinetic energy EKIN   =        13.926214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.339143 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1859: real time      0.2133
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135953.13 KBytes
  max/ min on nodes  :       7048.62       4318.46

    ORTHCH:  cpu time      0.2244: real time      0.2259
     LOOP+:  cpu time      8.6838: real time      8.7843


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9133: real time      2.9329
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0379: real time      3.0583

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4445679E-01  (-0.2561097E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1957893 magnetization 

  free energy =  -0.179622085727E+04  energy without entropy=  -0.179622050571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2300: real time      0.2313
  RMM-DIIS:  cpu time      1.0314: real time      1.0391
    ORTHCH:  cpu time      0.0553: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4533

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1947079E-02  (-0.2064187E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1963050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.179622280435E+04  energy without entropy=  -0.179622245361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2336
  RMM-DIIS:  cpu time      1.2622: real time      1.2717
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6739: real time      1.6883

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5276702E-03  (-0.5265774E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1965409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.179622333202E+04  energy without entropy=  -0.179622298026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8782: real time      0.8848
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2335: real time      1.2423

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3169535E-04  (-0.5743440E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1965409 magnetization 

  free energy =  -0.179622336371E+04  energy without entropy=  -0.179622301128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5793: real time      0.5829
    FORCOR:  cpu time      0.1041: real time      0.1044
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.22336371 eV

  energy  without entropy=    -1796.22301128  energy(sigma->0) =    -1796.22318750
 
 d Force =-0.4238139E-01[-0.112E+00, 0.272E-01]  d Energy =-0.4199272E-01-0.389E-03
 d Force =-0.1831716E+01[-0.217E+01,-0.149E+01]  d Ewald  =-0.1831852E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.953271    1.173322
  FORCE total and by dimension   20.322526    2.425054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.223364  see above
  kinetic energy EKIN   =        13.883893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.339471 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1851: real time      0.2177
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135952.16 KBytes
  max/ min on nodes  :       7047.77       4319.25

    ORTHCH:  cpu time      0.2231: real time      0.2248
     LOOP+:  cpu time      8.7232: real time      8.8194


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8418: real time      2.8627
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9676: real time      2.9893

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5200097E-01  (-0.2556021E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1967295 magnetization 

  free energy =  -0.179617133104E+04  energy without entropy=  -0.179617109604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0281: real time      1.0359
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4495

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889459E-02  (-0.2016063E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1965802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.179617322050E+04  energy without entropy=  -0.179617298543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0720
    SETDIJ:  cpu time      0.0147: real time      0.0147
    EDDIAG:  cpu time      0.2614: real time      0.2632
  RMM-DIIS:  cpu time      1.2390: real time      1.2486
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6956: real time      1.7083

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4905965E-03  (-0.4927237E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1964845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013  0.7013

  free energy =  -0.179617371110E+04  energy without entropy=  -0.179617347529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0744
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.7250: real time      0.7286
  RMM-DIIS:  cpu time      1.8408: real time      1.8552
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7081: real time      2.7272

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2787210E-04  (-0.5887946E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1964845 magnetization 

  free energy =  -0.179617373897E+04  energy without entropy=  -0.179617350262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6480: real time      0.6524
    FORCOR:  cpu time      0.1162: real time      0.1168
    FORHAR:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.17373897 eV

  energy  without entropy=    -1796.17350262  energy(sigma->0) =    -1796.17362079
 
 d Force =-0.5000887E-01[-0.119E+00, 0.191E-01]  d Energy =-0.4962474E-01-0.384E-03
 d Force =-0.1904099E+01[-0.225E+01,-0.156E+01]  d Ewald  =-0.1904215E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0912


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.858891    1.177654
  FORCE total and by dimension   20.397558    2.353542
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.173739  see above
  kinetic energy EKIN   =        13.833970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.339768 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2022: real time      0.2315
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135966.88 KBytes
  max/ min on nodes  :       7047.30       4321.51

    ORTHCH:  cpu time      0.2591: real time      0.2609
     LOOP+:  cpu time     10.2986: real time     10.4181


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      2.9909: real time      3.0133
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1246: real time      3.1480

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.5770527E-01  (-0.3099038E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1958619 magnetization 

  free energy =  -0.179611600583E+04  energy without entropy=  -0.179611584483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0796
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2346: real time      0.2363
  RMM-DIIS:  cpu time      1.0366: real time      1.0445
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0842: real time      0.0846
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5054: real time      1.5168

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1932932E-02  (-0.2047867E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1964761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.179611793876E+04  energy without entropy=  -0.179611777768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.2223: real time      1.2322
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6388: real time      1.6514

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4781581E-03  (-0.4771619E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1968685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.179611841692E+04  energy without entropy=  -0.179611825523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8751: real time      0.8818
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2347: real time      1.2437

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3152638E-04  (-0.5788017E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1968685 magnetization 

  free energy =  -0.179611844845E+04  energy without entropy=  -0.179611828639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.11844845 eV

  energy  without entropy=    -1796.11828639  energy(sigma->0) =    -1796.11836742
 
 d Force =-0.5573860E-01[-0.124E+00, 0.127E-01]  d Energy =-0.5529053E-01-0.448E-03
 d Force =-0.1977582E+01[-0.232E+01,-0.163E+01]  d Ewald  =-0.1977680E+01 0.981E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.698703    1.182358
  FORCE total and by dimension   20.479034    2.285203
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.118448  see above
  kinetic energy EKIN   =        13.778341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.340108 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   360.516
 mean temperature <T/S>/<1/S>  :   360.516

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2231: real time      0.2365
    FEWALD:  cpu time      0.0169: real time      0.0170

 real space projection operators:
  total allocation   :     135966.73 KBytes
  max/ min on nodes  :       7044.99       4322.80

    ORTHCH:  cpu time      0.2304: real time      0.2318
     LOOP+:  cpu time      8.8941: real time      8.9746


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9820: real time      3.0040
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1091: real time      3.1321

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6127041E-01  (-0.2444467E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.1968238 magnetization 

  free energy =  -0.179605714651E+04  energy without entropy=  -0.179605703186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0659: real time      1.0736
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4792: real time      1.4896

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1876806E-02  (-0.1982304E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.1968503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.179605902331E+04  energy without entropy=  -0.179605890923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2248: real time      1.2338
    ORTHCH:  cpu time      0.0566: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6463

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4999488E-03  (-0.5049380E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.1969593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260  0.6260

  free energy =  -0.179605952326E+04  energy without entropy=  -0.179605940884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      0.9305: real time      0.9376
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2853: real time      1.2949

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2634954E-04  (-0.5263657E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.1969593 magnetization 

  free energy =  -0.179605954961E+04  energy without entropy=  -0.179605943496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5818: real time      0.5866
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.05954961 eV

  energy  without entropy=    -1796.05943496  energy(sigma->0) =    -1796.05949228
 
 d Force =-0.5938581E-01[-0.127E+00, 0.847E-02]  d Energy =-0.5889884E-01-0.487E-03
 d Force =-0.2047429E+01[-0.239E+01,-0.171E+01]  d Ewald  =-0.2047504E+01 0.757E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.528527    1.187111
  FORCE total and by dimension   20.561373    2.385607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.059550  see above
  kinetic energy EKIN   =        13.719079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.340471 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1841: real time      0.2108
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.03 KBytes
  max/ min on nodes  :       7043.22       4323.90

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.8418: real time      8.9438


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.7665: real time      2.7856
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8908: real time      2.9113

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6263505E-01  (-0.2645053E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1968499 magnetization 

  free energy =  -0.179599688821E+04  energy without entropy=  -0.179599680394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0833
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      1.0654: real time      1.0732
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4977: real time      1.5083

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851634E-02  (-0.1984639E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1971575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265

  free energy =  -0.179599873985E+04  energy without entropy=  -0.179599865580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.2200: real time      1.2291
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6296: real time      1.6414

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4696673E-03  (-0.4740168E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1973602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103  0.7103

  free energy =  -0.179599920951E+04  energy without entropy=  -0.179599912519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3096: real time      0.3116
  RMM-DIIS:  cpu time      0.8828: real time      0.8894
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3196: real time      1.3289

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2010041E-04  (-0.5512474E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1973602 magnetization 

  free energy =  -0.179599922961E+04  energy without entropy=  -0.179599914497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5819: real time      0.5851
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.99922961 eV

  energy  without entropy=    -1795.99914497  energy(sigma->0) =    -1795.99918729
 
 d Force =-0.6075579E-01[-0.128E+00, 0.637E-02]  d Energy =-0.6032000E-01-0.436E-03
 d Force =-0.2109105E+01[-0.245E+01,-0.177E+01]  d Ewald  =-0.2109146E+01 0.407E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.618340    1.191576
  FORCE total and by dimension   20.638707    2.477932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.999230  see above
  kinetic energy EKIN   =        13.658456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.340773 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1920: real time      0.1996
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.97 KBytes
  max/ min on nodes  :       7042.13       4327.38

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6850: real time      8.7547


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7442: real time      2.7633
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8671: real time      2.8870

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6165292E-01  (-0.2313262E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1978189 magnetization 

  free energy =  -0.179593755659E+04  energy without entropy=  -0.179593749189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0226: real time      1.0302
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783526E-02  (-0.1936991E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1975415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.179593934012E+04  energy without entropy=  -0.179593927572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2214: real time      1.2307
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6302: real time      1.6419

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4609452E-03  (-0.4662557E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1974160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  0.7212  0.7212

  free energy =  -0.179593980106E+04  energy without entropy=  -0.179593973666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8958: real time      0.9034
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2577: real time      1.2675

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1732258E-04  (-0.5465061E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1974160 magnetization 

  free energy =  -0.179593981839E+04  energy without entropy=  -0.179593975388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0637: real time      0.0644
    FORLOC:  cpu time      0.0452: real time      0.0454
    FORNL :  cpu time      0.6872: real time      0.6973
    FORCOR:  cpu time      0.1130: real time      0.1135
    FORHAR:  cpu time      0.0633: real time      0.0635
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.93981839 eV

  energy  without entropy=    -1795.93975388  energy(sigma->0) =    -1795.93978613
 
 d Force =-0.5983148E-01[-0.126E+00, 0.680E-02]  d Energy =-0.5941123E-01-0.420E-03
 d Force =-0.2157732E+01[-0.249E+01,-0.182E+01]  d Ewald  =-0.2157745E+01 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0893


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.703864    1.195576
  FORCE total and by dimension   20.707981    2.553774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.939818  see above
  kinetic energy EKIN   =        13.598759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.341060 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2171: real time      0.2493
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135941.70 KBytes
  max/ min on nodes  :       7042.97       4328.12

    ORTHCH:  cpu time      0.2408: real time      0.2422
     LOOP+:  cpu time      8.7296: real time      8.8396


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8490: real time      2.8687
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9784: real time      2.9990

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5870318E-01  (-0.2614949E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1969990 magnetization 

  free energy =  -0.179588109788E+04  energy without entropy=  -0.179588104765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2655: real time      0.2670
  RMM-DIIS:  cpu time      1.0779: real time      1.0853
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5477: real time      1.5578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895785E-02  (-0.2027840E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1973484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.179588299367E+04  energy without entropy=  -0.179588294364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2326: real time      0.2367
  RMM-DIIS:  cpu time      1.2718: real time      1.2807
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6853: real time      1.6995

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5186549E-03  (-0.5248249E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1975541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908  0.6908

  free energy =  -0.179588351232E+04  energy without entropy=  -0.179588346219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.9413: real time      0.9481
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3005: real time      1.3096

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2334506E-04  (-0.5674378E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1975541 magnetization 

  free energy =  -0.179588353567E+04  energy without entropy=  -0.179588348527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0633: real time      0.0636
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6042: real time      0.6082
    FORCOR:  cpu time      0.1147: real time      0.1153
    FORHAR:  cpu time      0.0579: real time      0.0584
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.88353567 eV

  energy  without entropy=    -1795.88348527  energy(sigma->0) =    -1795.88351047
 
 d Force =-0.5669850E-01[-0.123E+00, 0.929E-02]  d Energy =-0.5628272E-01-0.416E-03
 d Force =-0.2189135E+01[-0.252E+01,-0.186E+01]  d Ewald  =-0.2189130E+01-0.565E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.782426    1.198714
  FORCE total and by dimension   20.762340    2.615988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.883536  see above
  kinetic energy EKIN   =        13.542188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.341348 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2116: real time      0.2184
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135949.25 KBytes
  max/ min on nodes  :       7042.53       4331.21

    ORTHCH:  cpu time      0.2547: real time      0.2569
     LOOP+:  cpu time      8.9733: real time      9.0474


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0628
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.2347: real time      3.2634
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0618: real time      0.0625
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.3769: real time      3.4071

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5345513E-01  (-0.3337829E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1974809 magnetization 

  free energy =  -0.179583005720E+04  energy without entropy=  -0.179583001732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2627: real time      0.2648
  RMM-DIIS:  cpu time      1.1402: real time      1.1502
    ORTHCH:  cpu time      0.0627: real time      0.0630
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0627: real time      0.0634
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6060: real time      1.6199

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1942986E-02  (-0.2075682E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1973241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.179583200018E+04  energy without entropy=  -0.179583196010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2633: real time      0.2654
  RMM-DIIS:  cpu time      1.3526: real time      1.3643
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0656: real time      0.0659
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8233: real time      1.8383

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4925168E-03  (-0.4925241E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1972769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955  0.6955

  free energy =  -0.179583249270E+04  energy without entropy=  -0.179583245273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0788
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2571: real time      0.2590
  RMM-DIIS:  cpu time      0.9690: real time      0.9779
    ORTHCH:  cpu time      0.0612: real time      0.0615
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3819: real time      1.3937

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2575105E-04  (-0.5700049E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1972769 magnetization 

  free energy =  -0.179583251845E+04  energy without entropy=  -0.179583247849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0629
    FORLOC:  cpu time      0.0448: real time      0.0450
    FORNL :  cpu time      0.6785: real time      0.6890
    FORCOR:  cpu time      0.1159: real time      0.1164
    FORHAR:  cpu time      0.0572: real time      0.0578
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.83251845 eV

  energy  without entropy=    -1795.83247849  energy(sigma->0) =    -1795.83249847
 
 d Force =-0.5146155E-01[-0.117E+00, 0.141E-01]  d Energy =-0.5101722E-01-0.444E-03
 d Force =-0.2199131E+01[-0.253E+01,-0.187E+01]  d Ewald  =-0.2199102E+01-0.290E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.859921    1.200942
  FORCE total and by dimension   20.800931    2.663172
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.832518  see above
  kinetic energy EKIN   =        13.490843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.341676 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2057: real time      0.2347
    FEWALD:  cpu time      0.0127: real time      0.0128

 real space projection operators:
  total allocation   :     135942.09 KBytes
  max/ min on nodes  :       7040.28       4332.52

    ORTHCH:  cpu time      0.2570: real time      0.2589
     LOOP+:  cpu time      9.7296: real time      9.8575


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.0136: real time      3.0360
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4142: real time      0.4157
    MIXING:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      3.6619: real time      3.6867

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4647836E-01  (-0.2649906E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1970500 magnetization 

  free energy =  -0.179578601434E+04  energy without entropy=  -0.179578598272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1689: real time      0.1697
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2477: real time      0.2495
  RMM-DIIS:  cpu time      1.0495: real time      1.0573
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5909: real time      1.6019

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1857652E-02  (-0.1999095E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1969960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.179578787199E+04  energy without entropy=  -0.179578784051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.2352: real time      1.2439
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6527: real time      1.6639

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4925811E-03  (-0.4958303E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1969711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179578836457E+04  energy without entropy=  -0.179578833307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.8789: real time      0.8853
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2401: real time      1.2487

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2341990E-04  (-0.5690602E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1969711 magnetization 

  free energy =  -0.179578838799E+04  energy without entropy=  -0.179578835643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5876: real time      0.5910
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.78838799 eV

  energy  without entropy=    -1795.78835643  energy(sigma->0) =    -1795.78837221
 
 d Force =-0.4452434E-01[-0.110E+00, 0.207E-01]  d Energy =-0.4413045E-01-0.394E-03
 d Force =-0.2184346E+01[-0.251E+01,-0.186E+01]  d Ewald  =-0.2184302E+01-0.434E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.910507    1.202069
  FORCE total and by dimension   20.820449    2.697244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.788388  see above
  kinetic energy EKIN   =        13.446417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.341971 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1961: real time      0.2034
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135941.32 KBytes
  max/ min on nodes  :       7039.01       4330.73

    ORTHCH:  cpu time      0.2234: real time      0.2252
     LOOP+:  cpu time      9.5019: real time      9.5758


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8612: real time      2.8825
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9906: real time      3.0128

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3830790E-01  (-0.3343820E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1966232 magnetization 

  free energy =  -0.179575005667E+04  energy without entropy=  -0.179575003210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0836
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2447: real time      0.2464
  RMM-DIIS:  cpu time      1.0585: real time      1.0668
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0547: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5139: real time      1.5253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940881E-02  (-0.2080386E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1963670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.179575199755E+04  energy without entropy=  -0.179575197289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      1.2662: real time      1.2814
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6854: real time      1.7032

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4870353E-03  (-0.4866042E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1962176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  0.7339  0.7339

  free energy =  -0.179575248459E+04  energy without entropy=  -0.179575245996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2483: real time      0.2498
  RMM-DIIS:  cpu time      0.8833: real time      0.8896
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2607: real time      1.2694

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2654750E-04  (-0.6109091E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1962176 magnetization 

  free energy =  -0.179575251114E+04  energy without entropy=  -0.179575248651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6230: real time      0.6264
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.75251114 eV

  energy  without entropy=    -1795.75248651  energy(sigma->0) =    -1795.75249882
 
 d Force =-0.3623427E-01[-0.101E+00, 0.288E-01]  d Energy =-0.3587686E-01-0.357E-03
 d Force =-0.2141740E+01[-0.246E+01,-0.182E+01]  d Ewald  =-0.2141687E+01-0.529E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.921233    1.201988
  FORCE total and by dimension   20.819036    2.717406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.752511  see above
  kinetic energy EKIN   =        13.410261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.342250 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1945: real time      0.2008
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135937.05 KBytes
  max/ min on nodes  :       7037.19       4330.73

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.8428: real time      9.9855


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7547: real time      2.7749
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8800: real time      2.9011

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2917808E-01  (-0.3316551E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1953029 magnetization 

  free energy =  -0.179572330651E+04  energy without entropy=  -0.179572328766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0289: real time      1.0363
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1998354E-02  (-0.2124213E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1952889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.179572530486E+04  energy without entropy=  -0.179572528609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2359: real time      1.2446
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6459: real time      1.6571

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5432512E-03  (-0.5434398E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1952442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952  0.6952

  free energy =  -0.179572584811E+04  energy without entropy=  -0.179572582928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8732: real time      0.8807
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2309: real time      1.2407

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3213993E-04  (-0.6241288E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1952442 magnetization 

  free energy =  -0.179572588025E+04  energy without entropy=  -0.179572586135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6347: real time      0.6398
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.72588025 eV

  energy  without entropy=    -1795.72586135  energy(sigma->0) =    -1795.72587080
 
 d Force =-0.2701423E-01[-0.919E-01, 0.379E-01]  d Energy =-0.2663088E-01-0.383E-03
 d Force =-0.2069790E+01[-0.238E+01,-0.176E+01]  d Ewald  =-0.2069735E+01-0.552E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0885


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.931029    1.200796
  FORCE total and by dimension   20.798398    2.727089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.725880  see above
  kinetic energy EKIN   =        13.383306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.342574 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1926: real time      0.2057
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.16 KBytes
  max/ min on nodes  :       7036.77       4329.92

    ORTHCH:  cpu time      0.2246: real time      0.2262
     LOOP+:  cpu time      8.6208: real time      8.7114


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      4.3232: real time      4.3484
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0586: real time      0.0590
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.4563: real time      4.4823

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1950782E-01  (-0.3174642E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1940078 magnetization 

  free energy =  -0.179570634029E+04  energy without entropy=  -0.179570632604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0682
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2483: real time      0.2499
  RMM-DIIS:  cpu time      1.0641: real time      1.0714
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5029: real time      1.5185

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2017485E-02  (-0.2124616E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1939922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179570835777E+04  energy without entropy=  -0.179570834353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.2438: real time      1.2533
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6735

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5735448E-03  (-0.5729903E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1940425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703  0.6703

  free energy =  -0.179570893132E+04  energy without entropy=  -0.179570891707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8884: real time      0.8950
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2462: real time      1.2551

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3292457E-04  (-0.5957662E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1940425 magnetization 

  free energy =  -0.179570896424E+04  energy without entropy=  -0.179570894997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5858: real time      0.5893
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70896424 eV

  energy  without entropy=    -1795.70894997  energy(sigma->0) =    -1795.70895711
 
 d Force =-0.1729945E-01[-0.823E-01, 0.477E-01]  d Energy =-0.1691601E-01-0.383E-03
 d Force =-0.1967263E+01[-0.227E+01,-0.166E+01]  d Ewald  =-0.1967213E+01-0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.919976    1.198777
  FORCE total and by dimension   20.763420    2.724554
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.708964  see above
  kinetic energy EKIN   =        13.366052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.342912 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1863: real time      0.2358
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.80 KBytes
  max/ min on nodes  :       7039.93       4332.18

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time     10.2140: real time     10.3443


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7906: real time      2.8111
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9145: real time      2.9360

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9272139E-02  (-0.3518464E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1925627 magnetization 

  free energy =  -0.179569965918E+04  energy without entropy=  -0.179569964855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0314: real time      1.0386
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4448: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901548E-02  (-0.2018598E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1925434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.179570156073E+04  energy without entropy=  -0.179570155022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.2673: real time      1.2766
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6786: real time      1.6904

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4799397E-03  (-0.4801500E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1925264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.179570204067E+04  energy without entropy=  -0.179570203011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8804: real time      0.8870
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2673

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3021962E-04  (-0.5859868E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1925264 magnetization 

  free energy =  -0.179570207089E+04  energy without entropy=  -0.179570206028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5923: real time      0.5956
    FORCOR:  cpu time      0.1353: real time      0.1358
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70207089 eV

  energy  without entropy=    -1795.70206028  energy(sigma->0) =    -1795.70206559
 
 d Force =-0.7292933E-02[-0.723E-01, 0.577E-01]  d Energy =-0.6893355E-02-0.400E-03
 d Force =-0.1834004E+01[-0.214E+01,-0.153E+01]  d Ewald  =-0.1833972E+01-0.317E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.886682    1.196142
  FORCE total and by dimension   20.717792    2.710457
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.702071  see above
  kinetic energy EKIN   =        13.358794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.343277 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   349.231
 mean temperature <T/S>/<1/S>  :   349.231

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1986: real time      0.2349
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135939.59 KBytes
  max/ min on nodes  :       7040.51       4330.47

    ORTHCH:  cpu time      0.2226: real time      0.2238
     LOOP+:  cpu time      8.6898: real time      8.7874


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.8782: real time      2.8982
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0010: real time      3.0219

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1321662E-02  (-0.2209366E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1906090 magnetization 

  free energy =  -0.179570336233E+04  energy without entropy=  -0.179570335448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.0372: real time      1.0454
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4606

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1571975E-02  (-0.1670815E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1907494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.179570493431E+04  energy without entropy=  -0.179570492649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2692: real time      0.2777
  RMM-DIIS:  cpu time      1.2225: real time      1.2316
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6733: real time      1.6923

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4104496E-03  (-0.4156197E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1907908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462  0.6462

  free energy =  -0.179570534476E+04  energy without entropy=  -0.179570533693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8374: real time      0.8439
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1971: real time      1.2059

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2174744E-04  (-0.4647544E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1907908 magnetization 

  free energy =  -0.179570536650E+04  energy without entropy=  -0.179570535865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5847: real time      0.5917
    FORCOR:  cpu time      0.1040: real time      0.1045
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.70536650 eV

  energy  without entropy=    -1795.70535865  energy(sigma->0) =    -1795.70536258
 
 d Force = 0.2924398E-02[-0.621E-01, 0.679E-01]  d Energy = 0.3295615E-02-0.371E-03
 d Force =-0.1670666E+01[-0.197E+01,-0.137E+01]  d Ewald  =-0.1670658E+01-0.799E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0849


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.033021    1.192913
  FORCE total and by dimension   20.661858    2.692923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.705367  see above
  kinetic energy EKIN   =        13.361743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.343624 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1850: real time      0.2123
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135943.50 KBytes
  max/ min on nodes  :       7042.09       4330.34

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.6633: real time      8.7725


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9116: real time      2.9326
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0634: real time      0.0639
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0482: real time      3.0702

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1156158E-01  (-0.2111406E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1885648 magnetization 

  free energy =  -0.179571690633E+04  energy without entropy=  -0.179571690043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2609: real time      0.2627
  RMM-DIIS:  cpu time      1.0994: real time      1.1075
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5565: real time      1.5676

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674492E-02  (-0.1809980E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1887528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6206
  0.6206

  free energy =  -0.179571858082E+04  energy without entropy=  -0.179571857496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2471: real time      0.2487
  RMM-DIIS:  cpu time      1.2745: real time      1.2837
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7082: real time      1.7201

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4607569E-03  (-0.4686958E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1887826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944  0.6944

  free energy =  -0.179571904158E+04  energy without entropy=  -0.179571903570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2383: real time      0.2398
  RMM-DIIS:  cpu time      0.8834: real time      0.8899
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2522: real time      1.2612

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1443835E-04  (-0.5090189E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1887826 magnetization 

  free energy =  -0.179571905602E+04  energy without entropy=  -0.179571905012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5899: real time      0.5932
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.71905602 eV

  energy  without entropy=    -1795.71905012  energy(sigma->0) =    -1795.71905307
 
 d Force = 0.1335813E-01[-0.516E-01, 0.783E-01]  d Energy = 0.1368952E-01-0.331E-03
 d Force =-0.1479173E+01[-0.177E+01,-0.119E+01]  d Ewald  =-0.1479185E+01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.315768    1.189380
  FORCE total and by dimension   20.600661    2.858480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.719056  see above
  kinetic energy EKIN   =        13.375117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.343939 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1931: real time      0.1997
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.68 KBytes
  max/ min on nodes  :       7040.77       4328.02

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.9221: real time      8.9954


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7681: real time      2.7871
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8946: real time      2.9146

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2197627E-01  (-0.2602599E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1867172 magnetization 

  free energy =  -0.179574101785E+04  energy without entropy=  -0.179574101326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.0267: real time      1.0341
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4532

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1795158E-02  (-0.1951619E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1867535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.179574281301E+04  energy without entropy=  -0.179574280849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.3773: real time      1.3866
    ORTHCH:  cpu time      0.1049: real time      0.1059
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8385: real time      1.8517

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5091959E-03  (-0.5139270E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1866989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588  0.7588

  free energy =  -0.179574332220E+04  energy without entropy=  -0.179574331768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2331
  RMM-DIIS:  cpu time      0.8863: real time      0.8928
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2459: real time      1.2552

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.1793062E-04  (-0.5650473E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1866989 magnetization 

  free energy =  -0.179574334014E+04  energy without entropy=  -0.179574333559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5787: real time      0.5820
    FORCOR:  cpu time      0.1033: real time      0.1039
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.74334014 eV

  energy  without entropy=    -1795.74333559  energy(sigma->0) =    -1795.74333786
 
 d Force = 0.2391784E-01[-0.411E-01, 0.889E-01]  d Energy = 0.2428412E-01-0.366E-03
 d Force =-0.1262223E+01[-0.155E+01,-0.975E+00]  d Ewald  =-0.1262246E+01 0.229E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.573692    1.185463
  FORCE total and by dimension   20.532817    3.166655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.743340  see above
  kinetic energy EKIN   =        13.399035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.344305 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1917: real time      0.1983
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.20 KBytes
  max/ min on nodes  :       7040.77       4327.17

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.7626: real time      8.8318


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0118: real time      3.0342
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1342: real time      3.1574

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3225933E-01  (-0.2861689E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1843439 magnetization 

  free energy =  -0.179577558153E+04  energy without entropy=  -0.179577557782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3022: real time      0.3055
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2418: real time      0.2433
  RMM-DIIS:  cpu time      1.1412: real time      1.1501
    ORTHCH:  cpu time      0.0622: real time      0.0625
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0631: real time      0.0635
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8248: real time      1.8393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835201E-02  (-0.1978811E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1843138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595

  free energy =  -0.179577741673E+04  energy without entropy=  -0.179577741299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2651: real time      0.2668
  RMM-DIIS:  cpu time      1.3334: real time      1.3433
    ORTHCH:  cpu time      0.0603: real time      0.0610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0586
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7950: real time      1.8088

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4926669E-03  (-0.4946930E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1843040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162  0.7162

  free energy =  -0.179577790940E+04  energy without entropy=  -0.179577790565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2484: real time      0.2501
  RMM-DIIS:  cpu time      0.9189: real time      0.9255
    ORTHCH:  cpu time      0.0894: real time      0.0930
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3311: real time      1.3436

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2060446E-04  (-0.5574737E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1843040 magnetization 

  free energy =  -0.179577793000E+04  energy without entropy=  -0.179577792629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.6910: real time      0.6948
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.77793000 eV

  energy  without entropy=    -1795.77792629  energy(sigma->0) =    -1795.77792815
 
 d Force = 0.3434240E-01[-0.308E-01, 0.995E-01]  d Energy = 0.3458987E-01-0.247E-03
 d Force =-0.1024187E+01[-0.131E+01,-0.740E+00]  d Ewald  =-0.1024219E+01 0.323E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.788525    1.180928
  FORCE total and by dimension   20.454270    3.388615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.777930  see above
  kinetic energy EKIN   =        13.433347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.344583 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1952: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.81 KBytes
  max/ min on nodes  :       7040.32       4328.12

    ORTHCH:  cpu time      0.2277: real time      0.2289
     LOOP+:  cpu time      9.5518: real time      9.6327


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.7513: real time      2.7701
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0518: real time      0.0526
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8792: real time      2.8993

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4262304E-01  (-0.2090087E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1815680 magnetization 

  free energy =  -0.179582053244E+04  energy without entropy=  -0.179582052917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0557: real time      1.0643
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4687: real time      1.4800

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1608233E-02  (-0.1710280E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1818049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.179582214067E+04  energy without entropy=  -0.179582213743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1049
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2493: real time      1.2590
    ORTHCH:  cpu time      0.0909: real time      0.0913
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7471: real time      1.7595

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.4719040E-03  (-0.4758633E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1819995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461  0.6461

  free energy =  -0.179582261258E+04  energy without entropy=  -0.179582260933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2490: real time      0.2503
  RMM-DIIS:  cpu time      0.8506: real time      0.8568
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2362

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2101289E-04  (-0.4537489E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1819995 magnetization 

  free energy =  -0.179582263359E+04  energy without entropy=  -0.179582263035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5845: real time      0.5880
    FORCOR:  cpu time      0.1059: real time      0.1063
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.82263359 eV

  energy  without entropy=    -1795.82263035  energy(sigma->0) =    -1795.82263197
 
 d Force = 0.4440365E-01[-0.207E-01, 0.110E+00]  d Energy = 0.4470359E-01-0.300E-03
 d Force =-0.7701328E+00[-0.105E+01,-0.488E+00]  d Ewald  =-0.7701614E+00 0.287E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0836


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.948640    1.175868
  FORCE total and by dimension   20.366636    3.515428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.822634  see above
  kinetic energy EKIN   =        13.477684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.344949 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1847: real time      0.2121
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135928.98 KBytes
  max/ min on nodes  :       7041.71       4327.29

    ORTHCH:  cpu time      0.2239: real time      0.2254
     LOOP+:  cpu time      8.6684: real time      8.7935


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7339: real time      2.7534
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8593: real time      2.8796

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5154683E-01  (-0.3337938E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1795965 magnetization 

  free energy =  -0.179587415940E+04  energy without entropy=  -0.179587415630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0667
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0293: real time      1.0367
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4568

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1822145E-02  (-0.1973345E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1795718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.179587598155E+04  energy without entropy=  -0.179587597842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2248: real time      1.2337
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6474

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4641182E-03  (-0.4671591E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1795493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114  0.7114

  free energy =  -0.179587644567E+04  energy without entropy=  -0.179587644256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      0.8765: real time      0.8833
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2458

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2243021E-04  (-0.5700462E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1795493 magnetization 

  free energy =  -0.179587646810E+04  energy without entropy=  -0.179587646501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5800: real time      0.5835
    FORCOR:  cpu time      0.1425: real time      0.1429
    FORHAR:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.87646810 eV

  energy  without entropy=    -1795.87646501  energy(sigma->0) =    -1795.87646656
 
 d Force = 0.5352492E-01[-0.120E-01, 0.119E+00]  d Energy = 0.5383451E-01-0.310E-03
 d Force =-0.5059193E+00[-0.787E+00,-0.225E+00]  d Ewald  =-0.5059404E+00 0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.035838    1.170038
  FORCE total and by dimension   20.265646    3.539726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.876468  see above
  kinetic energy EKIN   =        13.531095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.345374 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1953: real time      0.2021
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.84 KBytes
  max/ min on nodes  :       7043.05       4325.91

    ORTHCH:  cpu time      0.2484: real time      0.2502
     LOOP+:  cpu time      8.5841: real time      8.6602


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0637
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      2.8623: real time      2.8827
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9977: real time      3.0193

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5905548E-01  (-0.2637075E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1769843 magnetization 

  free energy =  -0.179593550114E+04  energy without entropy=  -0.179593549797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2715: real time      0.2731
  RMM-DIIS:  cpu time      1.0478: real time      1.0550
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5085: real time      1.5186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1640968E-02  (-0.1777355E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1771770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.179593714211E+04  energy without entropy=  -0.179593713897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2832: real time      1.2952
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7235: real time      1.7381

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4369519E-03  (-0.4413407E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1772163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.179593757906E+04  energy without entropy=  -0.179593757592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8934: real time      0.8997
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2522: real time      1.2607

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2147813E-04  (-0.5201998E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1772163 magnetization 

  free energy =  -0.179593760054E+04  energy without entropy=  -0.179593759740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0533
    FORLOC:  cpu time      0.0565: real time      0.0567
    FORNL :  cpu time      0.5847: real time      0.5934
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.93760054 eV

  energy  without entropy=    -1795.93759740  energy(sigma->0) =    -1795.93759897
 
 d Force = 0.6080260E-01[-0.526E-02, 0.127E+00]  d Energy = 0.6113244E-01-0.330E-03
 d Force =-0.2379510E+00[-0.520E+00, 0.437E-01]  d Ewald  =-0.2379535E+00 0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.044299    1.163601
  FORCE total and by dimension   20.154162    3.461412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.937601  see above
  kinetic energy EKIN   =        13.591739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.345861 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1862: real time      0.2173
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135926.82 KBytes
  max/ min on nodes  :       7045.33       4325.38

    ORTHCH:  cpu time      0.2491: real time      0.2504
     LOOP+:  cpu time      8.8685: real time      8.9776


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.2253: real time      0.2259
     EDDAV:  cpu time      3.0187: real time      3.0396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.3587: real time      3.3810

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6339273E-01  (-0.2354569E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1742378 magnetization 

  free energy =  -0.179600097179E+04  energy without entropy=  -0.179600096839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0252: real time      1.0328
    ORTHCH:  cpu time      0.0562: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4491

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1879237E-02  (-0.2035896E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1746807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179600285103E+04  energy without entropy=  -0.179600284757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2287: real time      1.2381
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6504

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5328141E-03  (-0.5389810E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1748612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029  0.7029

  free energy =  -0.179600338385E+04  energy without entropy=  -0.179600338039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.9104: real time      0.9170
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2650: real time      1.2745

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.1989391E-04  (-0.5567641E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1748612 magnetization 

  free energy =  -0.179600340374E+04  energy without entropy=  -0.179600340031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5844
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.00340374 eV

  energy  without entropy=    -1796.00340031  energy(sigma->0) =    -1796.00340203
 
 d Force = 0.6552594E-01[-0.129E-02, 0.132E+00]  d Energy = 0.6580320E-01-0.277E-03
 d Force = 0.2778126E-01[-0.256E+00, 0.311E+00]  d Ewald  = 0.2779933E-01-0.181E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.971897    1.156763
  FORCE total and by dimension   20.035717    3.285334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.003404  see above
  kinetic energy EKIN   =        13.657069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.346335 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1938: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135918.43 KBytes
  max/ min on nodes  :       7044.03       4322.67

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      9.0437: real time      9.1163


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9402: real time      2.9613
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0734: real time      3.0955

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6488802E-01  (-0.3118308E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1721524 magnetization 

  free energy =  -0.179606827187E+04  energy without entropy=  -0.179606826793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2516: real time      0.2531
  RMM-DIIS:  cpu time      1.0716: real time      1.0789
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5140: real time      1.5241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886979E-02  (-0.2020882E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1724439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.179607015885E+04  energy without entropy=  -0.179607015494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      1.2607: real time      1.2700
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6819: real time      1.6937

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4993903E-03  (-0.4987463E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1725388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438  0.7438

  free energy =  -0.179607065824E+04  energy without entropy=  -0.179607065433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2314
  RMM-DIIS:  cpu time      0.8664: real time      0.8722
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2260: real time      1.2346

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2755536E-04  (-0.5991150E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1725388 magnetization 

  free energy =  -0.179607068579E+04  energy without entropy=  -0.179607068190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5885: real time      0.5917
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.07068579 eV

  energy  without entropy=    -1796.07068190  energy(sigma->0) =    -1796.07068385
 
 d Force = 0.6694603E-01[-0.855E-03, 0.135E+00]  d Energy = 0.6728205E-01-0.336E-03
 d Force = 0.2863907E+00[-0.393E-03, 0.573E+00]  d Ewald  = 0.2864306E+00-0.399E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0985


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.820509    1.149907
  FORCE total and by dimension   19.916967    3.057034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.070686  see above
  kinetic energy EKIN   =        13.723803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.346883 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1902: real time      0.2041
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135916.35 KBytes
  max/ min on nodes  :       7044.34       4320.12

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.8485: real time      8.9461


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6877: real time      2.7061
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8122: real time      2.8315

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.6262085E-01  (-0.3412632E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1697237 magnetization 

  free energy =  -0.179613327909E+04  energy without entropy=  -0.179613327458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.0282: real time      1.0362
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4459: real time      1.4573

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930069E-02  (-0.2066844E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1703427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.179613520916E+04  energy without entropy=  -0.179613520458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.2227: real time      1.2320
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6456

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4826194E-03  (-0.4804968E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1706306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036  0.7036

  free energy =  -0.179613569178E+04  energy without entropy=  -0.179613568722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      0.8866: real time      0.8939
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2422: real time      1.2518

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3287732E-04  (-0.6205638E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1706306 magnetization 

  free energy =  -0.179613572465E+04  energy without entropy=  -0.179613572015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6198: real time      0.6233
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.13572465 eV

  energy  without entropy=    -1796.13572015  energy(sigma->0) =    -1796.13572240
 
 d Force = 0.6467154E-01[-0.414E-02, 0.133E+00]  d Energy = 0.6503886E-01-0.367E-03
 d Force = 0.5347032E+00[ 0.244E+00, 0.825E+00]  d Ewald  = 0.5347548E+00-0.515E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.599197    1.143548
  FORCE total and by dimension   19.806836    3.040061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.135725  see above
  kinetic energy EKIN   =        13.788266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.347459 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   350.175
 mean temperature <T/S>/<1/S>  :   350.175

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1952: real time      0.2111
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135913.90 KBytes
  max/ min on nodes  :       7044.26       4320.65

    ORTHCH:  cpu time      0.2686: real time      0.2701
     LOOP+:  cpu time      8.5650: real time      8.6445


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8180: real time      2.8377
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9627

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5664750E-01  (-0.2221073E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1678017 magnetization 

  free energy =  -0.179619233927E+04  energy without entropy=  -0.179619233409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.1003
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0243: real time      1.0327
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0675: real time      0.0678
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4913: real time      1.5026

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1936395E-02  (-0.2031642E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1684184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956

  free energy =  -0.179619427567E+04  energy without entropy=  -0.179619427053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2791: real time      1.2891
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6858: real time      1.6982

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5705929E-03  (-0.5746950E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1687583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188  0.6188

  free energy =  -0.179619484626E+04  energy without entropy=  -0.179619484112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      0.8604: real time      0.8668
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2154: real time      1.2244

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3198886E-04  (-0.5555889E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1687583 magnetization 

  free energy =  -0.179619487825E+04  energy without entropy=  -0.179619487312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5827: real time      0.5859
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.19487825 eV

  energy  without entropy=    -1796.19487312  energy(sigma->0) =    -1796.19487568
 
 d Force = 0.5881502E-01[-0.109E-01, 0.129E+00]  d Energy = 0.5915360E-01-0.339E-03
 d Force = 0.7713988E+00[ 0.477E+00, 0.107E+01]  d Ewald  = 0.7714658E+00-0.670E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.1029


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.323650    1.138515
  FORCE total and by dimension   19.719658    3.003687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.194878  see above
  kinetic energy EKIN   =        13.846907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.347971 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1906: real time      0.2048
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135922.69 KBytes
  max/ min on nodes  :       7044.64       4319.34

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6794: real time      8.7826


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7383: real time      2.7593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8628: real time      2.8846

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4773686E-01  (-0.3686065E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1663129 magnetization 

  free energy =  -0.179624258312E+04  energy without entropy=  -0.179624257742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.0585: real time      1.0662
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2099129E-02  (-0.2250790E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1668767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.179624468225E+04  energy without entropy=  -0.179624467643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0679
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.3200: real time      1.3297
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7530: real time      1.7657

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5307472E-03  (-0.5313801E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1671793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179624521300E+04  energy without entropy=  -0.179624520719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2502: real time      0.2518
  RMM-DIIS:  cpu time      0.9253: real time      0.9317
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3107: real time      1.3196

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2952279E-04  (-0.6730060E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1671793 magnetization 

  free energy =  -0.179624524252E+04  energy without entropy=  -0.179624523678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0562
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.6131: real time      0.6165
    FORCOR:  cpu time      0.1051: real time      0.1054
    FORHAR:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.24524252 eV

  energy  without entropy=    -1796.24523678  energy(sigma->0) =    -1796.24523965
 
 d Force = 0.4995630E-01[-0.205E-01, 0.120E+00]  d Energy = 0.5036427E-01-0.408E-03
 d Force = 0.9972601E+00[ 0.699E+00, 0.130E+01]  d Ewald  = 0.9973379E+00-0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.029436    1.135349
  FORCE total and by dimension   19.664817    2.940494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.245243  see above
  kinetic energy EKIN   =        13.896746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.348496 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1961: real time      0.2021
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135918.85 KBytes
  max/ min on nodes  :       7046.37       4318.10

    ORTHCH:  cpu time      0.2295: real time      0.2308
     LOOP+:  cpu time      8.8211: real time      8.8910


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7986: real time      2.8201
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9238: real time      2.9462

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3722464E-01  (-0.2324072E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1649581 magnetization 

  free energy =  -0.179628243764E+04  energy without entropy=  -0.179628243148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0673
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2338
  RMM-DIIS:  cpu time      1.0230: real time      1.0300
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4554

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1705729E-02  (-0.1826383E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1655666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.179628414337E+04  energy without entropy=  -0.179628413718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.2392: real time      1.2479
    ORTHCH:  cpu time      0.0773: real time      0.0777
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6877

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4245857E-03  (-0.4288830E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1658273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949  0.6949

  free energy =  -0.179628456796E+04  energy without entropy=  -0.179628456175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0276: real time      0.0277
    EDDIAG:  cpu time      0.2954: real time      0.2970
  RMM-DIIS:  cpu time      0.8615: real time      0.8678
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3015: real time      1.3103

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2350948E-04  (-0.5189065E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1658273 magnetization 

  free energy =  -0.179628459147E+04  energy without entropy=  -0.179628458530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0521
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5856: real time      0.5889
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28459147 eV

  energy  without entropy=    -1796.28458530  energy(sigma->0) =    -1796.28458838
 
 d Force = 0.3898510E-01[-0.319E-01, 0.110E+00]  d Energy = 0.3934894E-01-0.364E-03
 d Force = 0.1214929E+01[ 0.914E+00, 0.152E+01]  d Ewald  = 0.1215001E+01-0.722E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0982


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.937675    1.134680
  FORCE total and by dimension   19.653237    2.857087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.284591  see above
  kinetic energy EKIN   =        13.935694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.348898 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1855: real time      0.2115
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135923.13 KBytes
  max/ min on nodes  :       7045.11       4316.68

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6835: real time      8.7998


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8811: real time      2.9017
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0047: real time      3.0261

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2519064E-01  (-0.2243185E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1640838 magnetization 

  free energy =  -0.179630975859E+04  energy without entropy=  -0.179630975226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2332: real time      0.2349
  RMM-DIIS:  cpu time      1.1624: real time      1.1714
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0614: real time      0.0617
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6258

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1842189E-02  (-0.1966610E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1646629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.179631160078E+04  energy without entropy=  -0.179631159436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2536: real time      0.2553
  RMM-DIIS:  cpu time      1.2902: real time      1.2991
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7346: real time      1.7463

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4998988E-03  (-0.5081463E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1649804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557  0.6557

  free energy =  -0.179631210068E+04  energy without entropy=  -0.179631209427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2398: real time      0.2413
  RMM-DIIS:  cpu time      0.8809: real time      0.8876
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2526: real time      1.2618

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2142337E-04  (-0.5365555E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1649804 magnetization 

  free energy =  -0.179631212210E+04  energy without entropy=  -0.179631211576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0538
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5998: real time      0.6030
    FORCOR:  cpu time      0.1040: real time      0.1043
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.31212210 eV

  energy  without entropy=    -1796.31211576  energy(sigma->0) =    -1796.31211893
 
 d Force = 0.2715773E-01[-0.438E-01, 0.981E-01]  d Energy = 0.2753064E-01-0.373E-03
 d Force = 0.1428165E+01[ 0.113E+01, 0.173E+01]  d Ewald  = 0.1428219E+01-0.546E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.827895    1.136452
  FORCE total and by dimension   19.683934    2.748695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.312122  see above
  kinetic energy EKIN   =        13.962899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349223 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1929: real time      0.1990
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.20 KBytes
  max/ min on nodes  :       7045.49       4314.77

    ORTHCH:  cpu time      0.2624: real time      0.2644
     LOOP+:  cpu time      9.0134: real time      9.0847


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0883
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7988: real time      2.8179
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9529: real time      2.9730

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1382956E-01  (-0.3470166E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1633968 magnetization 

  free energy =  -0.179632593024E+04  energy without entropy=  -0.179632592406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2335: real time      0.2348
  RMM-DIIS:  cpu time      1.0257: real time      1.0327
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4523

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1995755E-02  (-0.2127032E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1638970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.179632792599E+04  energy without entropy=  -0.179632791985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2866: real time      0.2882
  RMM-DIIS:  cpu time      1.2308: real time      1.2393
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6989: real time      1.7103

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4894363E-03  (-0.4941839E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1641691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7204
  0.7204  0.7204

  free energy =  -0.179632841543E+04  energy without entropy=  -0.179632840927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8760: real time      0.8821
    ORTHCH:  cpu time      0.0936: real time      0.0941
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2717: real time      1.2802

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2772118E-04  (-0.6132993E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1641691 magnetization 

  free energy =  -0.179632844315E+04  energy without entropy=  -0.179632843702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5873: real time      0.5959
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.32844315 eV

  energy  without entropy=    -1796.32843702  energy(sigma->0) =    -1796.32844009
 
 d Force = 0.1600207E-01[-0.546E-01, 0.866E-01]  d Energy = 0.1632104E-01-0.319E-03
 d Force = 0.1641411E+01[ 0.134E+01, 0.195E+01]  d Ewald  = 0.1641449E+01-0.380E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.706279    1.140738
  FORCE total and by dimension   19.758169    2.680318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.328443  see above
  kinetic energy EKIN   =        13.979032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349411 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1857: real time      0.2131
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135920.79 KBytes
  max/ min on nodes  :       7046.12       4316.19

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      8.7202: real time      8.8208


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7853: real time      2.8046
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9102: real time      2.9304

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4783248E-02  (-0.2692484E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1625266 magnetization 

  free energy =  -0.179633319868E+04  energy without entropy=  -0.179633319313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2361: real time      0.2376
  RMM-DIIS:  cpu time      1.0316: real time      1.0386
    ORTHCH:  cpu time      0.0566: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4486: real time      1.4585

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909096E-02  (-0.2049212E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1633259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.179633510777E+04  energy without entropy=  -0.179633510208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2370: real time      0.2385
  RMM-DIIS:  cpu time      1.2301: real time      1.2387
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6484: real time      1.6596

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4796941E-03  (-0.4854501E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1638771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975  0.6975

  free energy =  -0.179633558747E+04  energy without entropy=  -0.179633558178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      0.8606: real time      0.8667
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2258: real time      1.2343

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2124401E-04  (-0.5603670E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1638771 magnetization 

  free energy =  -0.179633560871E+04  energy without entropy=  -0.179633560309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5836
    FORCOR:  cpu time      0.1050: real time      0.1054
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33560871 eV

  energy  without entropy=    -1796.33560309  energy(sigma->0) =    -1796.33560590
 
 d Force = 0.6871406E-02[-0.631E-01, 0.769E-01]  d Energy = 0.7165562E-02-0.294E-03
 d Force = 0.1858733E+01[ 0.156E+01, 0.216E+01]  d Ewald  = 0.1858755E+01-0.225E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.929055    1.147092
  FORCE total and by dimension   19.868216    2.878252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.335609  see above
  kinetic energy EKIN   =        13.986104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349505 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1931: real time      0.1997
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135924.06 KBytes
  max/ min on nodes  :       7046.22       4317.02

    ORTHCH:  cpu time      0.2224: real time      0.2239
     LOOP+:  cpu time      8.5786: real time      8.6453


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7825: real time      2.8028
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9064: real time      2.9275

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1207542E-02  (-0.3231368E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1627007 magnetization 

  free energy =  -0.179633437993E+04  energy without entropy=  -0.179633437504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2011743E-02  (-0.2122313E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1632491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.179633639167E+04  energy without entropy=  -0.179633638676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2685: real time      1.2779
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6792: real time      1.6911

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4872808E-03  (-0.4914254E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1635633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767  0.6767

  free energy =  -0.179633687895E+04  energy without entropy=  -0.179633687404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      0.9880: real time      0.9961
    ORTHCH:  cpu time      0.0619: real time      0.0622
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3490: real time      1.3596

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3095740E-04  (-0.6135252E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1635633 magnetization 

  free energy =  -0.179633690991E+04  energy without entropy=  -0.179633690503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0634: real time      0.0638
    FORLOC:  cpu time      0.0449: real time      0.0453
    FORNL :  cpu time      0.6840: real time      0.6890
    FORCOR:  cpu time      0.1166: real time      0.1173
    FORHAR:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33690991 eV

  energy  without entropy=    -1796.33690503  energy(sigma->0) =    -1796.33690747
 
 d Force = 0.9667624E-03[-0.680E-01, 0.699E-01]  d Energy = 0.1301195E-02-0.334E-03
 d Force = 0.2083029E+01[ 0.178E+01, 0.239E+01]  d Ewald  = 0.2083038E+01-0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0924


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.160100    1.155028
  FORCE total and by dimension   20.005669    3.058555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.336910  see above
  kinetic energy EKIN   =        13.987321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349588 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.2284: real time      0.2624
    FEWALD:  cpu time      0.0215: real time      0.0216

 real space projection operators:
  total allocation   :     135929.50 KBytes
  max/ min on nodes  :       7046.60       4315.91

    ORTHCH:  cpu time      0.2575: real time      0.2595
     LOOP+:  cpu time      8.9548: real time      9.0659


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0628
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1206: real time      3.1465
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0617: real time      0.0624
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2608: real time      3.2884

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2629068E-02  (-0.2874424E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1629769 magnetization 

  free energy =  -0.179633424988E+04  energy without entropy=  -0.179633424590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1518
    SETDIJ:  cpu time      0.0215: real time      0.0218
    EDDIAG:  cpu time      0.2690: real time      0.2712
  RMM-DIIS:  cpu time      1.1394: real time      1.1526
    ORTHCH:  cpu time      0.0621: real time      0.0626
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7095: real time      1.7270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851531E-02  (-0.1987476E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1633455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.179633610141E+04  energy without entropy=  -0.179633609737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0640
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2637: real time      0.2659
  RMM-DIIS:  cpu time      1.3488: real time      1.3596
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8138: real time      1.8286

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4499176E-03  (-0.4555427E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1636651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130  0.7130

  free energy =  -0.179633655133E+04  energy without entropy=  -0.179633654730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2544: real time      0.2564
  RMM-DIIS:  cpu time      0.9699: real time      0.9795
    ORTHCH:  cpu time      0.0619: real time      0.0622
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3627: real time      1.3752

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2230162E-04  (-0.5621057E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1636651 magnetization 

  free energy =  -0.179633657363E+04  energy without entropy=  -0.179633656964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0629: real time      0.0636
    FORLOC:  cpu time      0.0452: real time      0.0454
    FORNL :  cpu time      0.7350: real time      0.7411
    FORCOR:  cpu time      0.1170: real time      0.1175
    FORHAR:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33657363 eV

  energy  without entropy=    -1796.33656964  energy(sigma->0) =    -1796.33657164
 
 d Force =-0.6769278E-03[-0.684E-01, 0.671E-01]  d Energy =-0.3362751E-03-0.341E-03
 d Force = 0.2315556E+01[ 0.201E+01, 0.262E+01]  d Ewald  = 0.2315552E+01 0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.382671    1.163627
  FORCE total and by dimension   20.154617    3.215232
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.336574  see above
  kinetic energy EKIN   =        13.986913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349661 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2101: real time      0.2184
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135912.23 KBytes
  max/ min on nodes  :       7044.52       4315.76

    ORTHCH:  cpu time      0.2563: real time      0.2581
     LOOP+:  cpu time      9.7472: real time      9.8430


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1273: real time      3.1542
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2689: real time      3.2969

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1188680E-03  (-0.2911807E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1631964 magnetization 

  free energy =  -0.179633667020E+04  energy without entropy=  -0.179633666711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0901
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2641: real time      0.2658
  RMM-DIIS:  cpu time      1.1124: real time      1.1206
    ORTHCH:  cpu time      0.0602: real time      0.0607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0593: real time      0.0597
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6020: real time      1.6134

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1905756E-02  (-0.2038923E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1634638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283

  free energy =  -0.179633857595E+04  energy without entropy=  -0.179633857285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2600: real time      0.2623
  RMM-DIIS:  cpu time      1.3565: real time      1.3692
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0632: real time      0.0637
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8193: real time      1.8357

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4628759E-03  (-0.4655821E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1636442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179633903883E+04  energy without entropy=  -0.179633903573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0630
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2664: real time      0.2686
  RMM-DIIS:  cpu time      0.9682: real time      0.9768
    ORTHCH:  cpu time      0.0620: real time      0.0623
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3730: real time      1.3851

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2504043E-04  (-0.5792331E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1636442 magnetization 

  free energy =  -0.179633906387E+04  energy without entropy=  -0.179633906079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0627: real time      0.0631
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      0.6604: real time      0.6705
    FORCOR:  cpu time      0.1124: real time      0.1129
    FORHAR:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33906387 eV

  energy  without entropy=    -1796.33906079  energy(sigma->0) =    -1796.33906233
 
 d Force = 0.2203419E-02[-0.644E-01, 0.688E-01]  d Energy = 0.2490238E-02-0.287E-03
 d Force = 0.2555165E+01[ 0.225E+01, 0.286E+01]  d Ewald  = 0.2555162E+01 0.253E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0960


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.581280    1.171965
  FORCE total and by dimension   20.299034    3.341234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.339064  see above
  kinetic energy EKIN   =        13.989369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349695 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1951: real time      0.2246
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135912.30 KBytes
  max/ min on nodes  :       7042.60       4314.34

    ORTHCH:  cpu time      0.2408: real time      0.2422
     LOOP+:  cpu time      9.5473: real time      9.6991


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.8708: real time      2.8909
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9990: real time      3.0200

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6883487E-02  (-0.2657945E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1629061 magnetization 

  free energy =  -0.179634592232E+04  energy without entropy=  -0.179634592006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2326: real time      0.2349
  RMM-DIIS:  cpu time      1.0282: real time      1.0353
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0519: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4424: real time      1.4531

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2171891E-02  (-0.2282546E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1635390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.179634809421E+04  energy without entropy=  -0.179634809189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2384: real time      1.2477
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0851: real time      0.0855
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6832: real time      1.6951

 eigenvalue-minimisations  :  1827
 total energy-change (2. order) :-0.6062219E-03  (-0.6052583E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1639124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866  0.6866

  free energy =  -0.179634870043E+04  energy without entropy=  -0.179634869812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8731: real time      0.8791
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2312: real time      1.2395

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3420800E-04  (-0.6063494E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1639124 magnetization 

  free energy =  -0.179634873464E+04  energy without entropy=  -0.179634873236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5856
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0562: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.34873464 eV

  energy  without entropy=    -1796.34873236  energy(sigma->0) =    -1796.34873350
 
 d Force = 0.9336203E-02[-0.562E-01, 0.749E-01]  d Energy = 0.9670767E-02-0.335E-03
 d Force = 0.2797882E+01[ 0.249E+01, 0.310E+01]  d Ewald  = 0.2797887E+01-0.467E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1027


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.742444    1.179162
  FORCE total and by dimension   20.423692    3.429180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.348735  see above
  kinetic energy EKIN   =        13.998908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.349826 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   361.122
 mean temperature <T/S>/<1/S>  :   361.122

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2092: real time      0.2255
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135927.11 KBytes
  max/ min on nodes  :       7042.73       4316.81

    ORTHCH:  cpu time      0.2246: real time      0.2262
     LOOP+:  cpu time      8.7513: real time      8.8319


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8531: real time      2.8729
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9776: real time      2.9984

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1761476E-01  (-0.3026196E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1629228 magnetization 

  free energy =  -0.179636631519E+04  energy without entropy=  -0.179636631358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      1.0425: real time      1.0507
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4856: real time      1.4964

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2072254E-02  (-0.2172857E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1636372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.179636838744E+04  energy without entropy=  -0.179636838583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      1.2713: real time      1.2849
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6852: real time      1.7014

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5629888E-03  (-0.5626999E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1640234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462  0.6462

  free energy =  -0.179636895043E+04  energy without entropy=  -0.179636894882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      0.8640: real time      0.8705
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2300: real time      1.2387

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3668543E-04  (-0.5963811E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1640234 magnetization 

  free energy =  -0.179636898712E+04  energy without entropy=  -0.179636898552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.36898712 eV

  energy  without entropy=    -1796.36898552  energy(sigma->0) =    -1796.36898632
 
 d Force = 0.1994327E-01[-0.448E-01, 0.847E-01]  d Energy = 0.2025248E-01-0.309E-03
 d Force = 0.3037530E+01[ 0.273E+01, 0.334E+01]  d Ewald  = 0.3037561E+01-0.305E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0871


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.846193    1.184332
  FORCE total and by dimension   20.513236    3.465609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.368987  see above
  kinetic energy EKIN   =        14.018972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.350015 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1850: real time      0.2262
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135931.79 KBytes
  max/ min on nodes  :       7043.33       4317.43

    ORTHCH:  cpu time      0.2236: real time      0.2252
     LOOP+:  cpu time      8.7198: real time      8.8383


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7966: real time      2.8171
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9206: real time      2.9419

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3041814E-01  (-0.2999841E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1628697 magnetization 

  free energy =  -0.179639936857E+04  energy without entropy=  -0.179639936749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      1.0718: real time      1.0796
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4909: real time      1.5013

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2013734E-02  (-0.2116228E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1637911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.179640138231E+04  energy without entropy=  -0.179640138121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2329: real time      0.2347
  RMM-DIIS:  cpu time      1.9812: real time      1.9954
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3941: real time      2.4116

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5302975E-03  (-0.5316414E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1644020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467  0.6467

  free energy =  -0.179640191261E+04  energy without entropy=  -0.179640191152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8808: real time      0.8880
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2468

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3385534E-04  (-0.5902930E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1644020 magnetization 

  free energy =  -0.179640194646E+04  energy without entropy=  -0.179640194538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5886: real time      0.5927
    FORCOR:  cpu time      0.1021: real time      0.1028
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.40194646 eV

  energy  without entropy=    -1796.40194538  energy(sigma->0) =    -1796.40194592
 
 d Force = 0.3258030E-01[-0.319E-01, 0.970E-01]  d Energy = 0.3295934E-01-0.379E-03
 d Force = 0.3265610E+01[ 0.296E+01, 0.358E+01]  d Ewald  = 0.3265676E+01-0.655E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.882449    1.186852
  FORCE total and by dimension   20.556875    3.445408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.401946  see above
  kinetic energy EKIN   =        14.051569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.350378 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1860: real time      0.2225
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.01 KBytes
  max/ min on nodes  :       7042.32       4319.43

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      9.3884: real time      9.4934


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7582: real time      2.7794
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8860: real time      2.9080

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4335420E-01  (-0.2836375E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1631386 magnetization 

  free energy =  -0.179644526681E+04  energy without entropy=  -0.179644526611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2554: real time      0.2571
  RMM-DIIS:  cpu time      1.0812: real time      1.0887
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5308: real time      1.5413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1933124E-02  (-0.2075790E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1639724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.179644719993E+04  energy without entropy=  -0.179644719924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2398: real time      0.2413
  RMM-DIIS:  cpu time      1.3314: real time      1.3407
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0539: real time      0.0547
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7569: real time      1.7693

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5204642E-03  (-0.5214365E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1644594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264  0.7264

  free energy =  -0.179644772040E+04  energy without entropy=  -0.179644771970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      0.8820: real time      0.8886
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2460: real time      1.2549

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.2653545E-04  (-0.6037546E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1644594 magnetization 

  free energy =  -0.179644774693E+04  energy without entropy=  -0.179644774624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0526
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5876: real time      0.5909
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.44774693 eV

  energy  without entropy=    -1796.44774624  energy(sigma->0) =    -1796.44774659
 
 d Force = 0.4541205E-01[-0.193E-01, 0.110E+00]  d Energy = 0.4580047E-01-0.388E-03
 d Force = 0.3472444E+01[ 0.316E+01, 0.379E+01]  d Ewald  = 0.3472552E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.839781    1.186354
  FORCE total and by dimension   20.548253    3.361858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.447747  see above
  kinetic energy EKIN   =        14.096882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.350864 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1944: real time      0.2013
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.84 KBytes
  max/ min on nodes  :       7040.66       4321.48

    ORTHCH:  cpu time      0.2274: real time      0.2287
     LOOP+:  cpu time      8.7834: real time      8.8772


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.0884: real time      3.1112
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2167: real time      3.2404

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5444461E-01  (-0.2540719E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1629539 magnetization 

  free energy =  -0.179650216501E+04  energy without entropy=  -0.179650216458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2339
  RMM-DIIS:  cpu time      1.0639: real time      1.0708
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4808: real time      1.4908

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1844886E-02  (-0.1997084E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1641706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.179650400989E+04  energy without entropy=  -0.179650400946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2382: real time      1.2474
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6521: real time      1.6658

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5143906E-03  (-0.5171589E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1649142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  0.7315  0.7315

  free energy =  -0.179650452429E+04  energy without entropy=  -0.179650452385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.8674: real time      0.8734
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2291: real time      1.2375

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1971427E-04  (-0.5549364E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1649142 magnetization 

  free energy =  -0.179650454400E+04  energy without entropy=  -0.179650454357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6626: real time      0.6681
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.50454400 eV

  energy  without entropy=    -1796.50454357  energy(sigma->0) =    -1796.50454379
 
 d Force = 0.5645240E-01[-0.901E-02, 0.122E+00]  d Energy = 0.5679707E-01-0.345E-03
 d Force = 0.3648077E+01[ 0.332E+01, 0.397E+01]  d Ewald  = 0.3648224E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.713948    1.183045
  FORCE total and by dimension   20.490937    3.208273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.504544  see above
  kinetic energy EKIN   =        14.153132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.351412 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1935: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135935.30 KBytes
  max/ min on nodes  :       7038.97       4322.10

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.0054: real time      9.0805


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7085: real time      2.7272
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8320: real time      2.8515

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6173242E-01  (-0.3175787E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1634789 magnetization 

  free energy =  -0.179656625670E+04  energy without entropy=  -0.179656625645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0930
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0687: real time      1.0773
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5153: real time      1.5265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962388E-02  (-0.2091947E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1645203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569

  free energy =  -0.179656821909E+04  energy without entropy=  -0.179656821884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2270: real time      1.2359
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6507

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4973600E-03  (-0.4949997E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1650545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.7303  0.7303

  free energy =  -0.179656871645E+04  energy without entropy=  -0.179656871620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3070: real time      0.3088
  RMM-DIIS:  cpu time      0.8691: real time      0.8753
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3047: real time      1.3134

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3057053E-04  (-0.5982587E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1650545 magnetization 

  free energy =  -0.179656874702E+04  energy without entropy=  -0.179656874677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5921
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56874702 eV

  energy  without entropy=    -1796.56874677  energy(sigma->0) =    -1796.56874689
 
 d Force = 0.6377905E-01[-0.299E-02, 0.131E+00]  d Energy = 0.6420302E-01-0.424E-03
 d Force = 0.3783583E+01[ 0.345E+01, 0.412E+01]  d Ewald  = 0.3783776E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0841


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.587806    1.177558
  FORCE total and by dimension   20.395900    2.991491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.568747  see above
  kinetic energy EKIN   =        14.216629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.352118 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1838: real time      0.2152
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135928.96 KBytes
  max/ min on nodes  :       7037.58       4325.10

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.6296: real time      8.7344


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7615: real time      2.7804
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8841: real time      2.9039

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6369885E-01  (-0.2945520E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1632959 magnetization 

  free energy =  -0.179663241530E+04  energy without entropy=  -0.179663241516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0904
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0235: real time      1.0305
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4681: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2116641E-02  (-0.2230076E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1648515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546

  free energy =  -0.179663453194E+04  energy without entropy=  -0.179663453180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.2395: real time      1.2481
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6627

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.5966145E-03  (-0.5946631E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1657634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.179663512856E+04  energy without entropy=  -0.179663512841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0651
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.8718: real time      0.8780
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2320: real time      1.2455

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3336658E-04  (-0.5825283E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1657634 magnetization 

  free energy =  -0.179663516192E+04  energy without entropy=  -0.179663516178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5844
    FORCOR:  cpu time      0.1033: real time      0.1036
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.63516192 eV

  energy  without entropy=    -1796.63516178  energy(sigma->0) =    -1796.63516185
 
 d Force = 0.6602847E-01[-0.225E-02, 0.134E+00]  d Energy = 0.6641490E-01-0.386E-03
 d Force = 0.3871719E+01[ 0.353E+01, 0.422E+01]  d Ewald  = 0.3871944E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.456118    1.170621
  FORCE total and by dimension   20.275747    2.908665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.635162  see above
  kinetic energy EKIN   =        14.282330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.352832 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.2526: real time      0.2623
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135923.19 KBytes
  max/ min on nodes  :       7037.77       4326.81

    ORTHCH:  cpu time      0.2226: real time      0.2243
     LOOP+:  cpu time      8.6405: real time      8.7148


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7359: real time      2.7547
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8608: real time      2.8804

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6005385E-01  (-0.3851256E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1643823 magnetization 

  free energy =  -0.179669518241E+04  energy without entropy=  -0.179669518233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.0414: real time      1.0485
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4508: real time      1.4608

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2276843E-02  (-0.2386517E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1656261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.179669745925E+04  energy without entropy=  -0.179669745917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      1.2532: real time      1.2620
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6607: real time      1.6722

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.6078995E-03  (-0.6035075E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1662844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613  0.6613

  free energy =  -0.179669806715E+04  energy without entropy=  -0.179669806707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2456: real time      0.2471
  RMM-DIIS:  cpu time      0.8707: real time      0.8770
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2439: real time      1.2528

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4085434E-04  (-0.6429952E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1662844 magnetization 

  free energy =  -0.179669810801E+04  energy without entropy=  -0.179669810793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6329: real time      0.6399
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.69810801 eV

  energy  without entropy=    -1796.69810793  energy(sigma->0) =    -1796.69810797
 
 d Force = 0.6252655E-01[-0.738E-02, 0.132E+00]  d Energy = 0.6294608E-01-0.420E-03
 d Force = 0.3908470E+01[ 0.355E+01, 0.427E+01]  d Ewald  = 0.3908703E+01-0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.278990    1.163194
  FORCE total and by dimension   20.147107    2.964095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.698108  see above
  kinetic energy EKIN   =        14.344526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.353582 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1882: real time      0.2175
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135914.19 KBytes
  max/ min on nodes  :       7033.75       4329.30

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6072: real time      8.7083


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8403: real time      2.8617
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9630: real time      2.9853

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5083854E-01  (-0.3013923E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1653364 magnetization 

  free energy =  -0.179674890569E+04  energy without entropy=  -0.179674890565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0836
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0933: real time      1.1017
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0659: real time      0.0662
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5486: real time      1.5598

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2114687E-02  (-0.2228104E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1666789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.179675102038E+04  energy without entropy=  -0.179675102034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2611: real time      0.2627
  RMM-DIIS:  cpu time      1.3448: real time      1.3541
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8022: real time      1.8146

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5802530E-03  (-0.5813063E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1674495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608  0.6608

  free energy =  -0.179675160063E+04  energy without entropy=  -0.179675160059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0617
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2467: real time      0.2483
  RMM-DIIS:  cpu time      0.9121: real time      0.9184
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2917: real time      1.3005

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3376498E-04  (-0.6157114E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1674495 magnetization 

  free energy =  -0.179675163440E+04  energy without entropy=  -0.179675163436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6150: real time      0.6183
    FORCOR:  cpu time      0.1055: real time      0.1059
    FORHAR:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75163440 eV

  energy  without entropy=    -1796.75163436  energy(sigma->0) =    -1796.75163438
 
 d Force = 0.5308801E-01[-0.185E-01, 0.125E+00]  d Energy = 0.5352639E-01-0.438E-03
 d Force = 0.3893178E+01[ 0.352E+01, 0.426E+01]  d Ewald  = 0.3893425E+01-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.145338    1.156531
  FORCE total and by dimension   20.031696    3.009555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.751634  see above
  kinetic energy EKIN   =        14.397322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.354312 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1944: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135919.66 KBytes
  max/ min on nodes  :       7031.69       4331.35

    ORTHCH:  cpu time      0.2310: real time      0.2323
     LOOP+:  cpu time      9.0074: real time      9.0793


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8828: real time      2.9022
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0092: real time      3.0296

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3629664E-01  (-0.3360818E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1670131 magnetization 

  free energy =  -0.179678789727E+04  energy without entropy=  -0.179678789725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0384: real time      1.5980
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4547: real time      2.0170

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2105081E-02  (-0.2250740E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1679784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179679000235E+04  energy without entropy=  -0.179679000233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0645
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2373: real time      0.2387
  RMM-DIIS:  cpu time      1.2178: real time      1.2265
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6394: real time      1.6520

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5283700E-03  (-0.5283260E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1685299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.179679053072E+04  energy without entropy=  -0.179679053070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8871: real time      0.8933
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2454: real time      1.2538

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2827776E-04  (-0.6436519E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1685299 magnetization 

  free energy =  -0.179679055900E+04  energy without entropy=  -0.179679055898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.79055900 eV

  energy  without entropy=    -1796.79055898  energy(sigma->0) =    -1796.79055899
 
 d Force = 0.3848515E-01[-0.343E-01, 0.111E+00]  d Energy = 0.3892461E-01-0.439E-03
 d Force = 0.3828748E+01[ 0.345E+01, 0.421E+01]  d Ewald  = 0.3828993E+01-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0880


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.166497    1.151542
  FORCE total and by dimension   19.945289    3.032036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.790559  see above
  kinetic energy EKIN   =        14.435590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.354969 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1844: real time      0.2129
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135916.10 KBytes
  max/ min on nodes  :       7030.05       4333.62

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.6921: real time      9.3453


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8459: real time      2.8657
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9702: real time      2.9909

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1774292E-01  (-0.2575852E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1681534 magnetization 

  free energy =  -0.179680827364E+04  energy without entropy=  -0.179680827363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0330: real time      1.0405
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4467: real time      1.4570

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2127772E-02  (-0.2267471E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1696204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.179681040142E+04  energy without entropy=  -0.179681040141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2311: real time      1.2403
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6430: real time      1.6548

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5936692E-03  (-0.5986457E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1704871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.179681099508E+04  energy without entropy=  -0.179681099507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      0.9122: real time      0.9192
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0074: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time      1.2776: real time      1.2880

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2663669E-04  (-0.6171787E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1704871 magnetization 

  free energy =  -0.179681102172E+04  energy without entropy=  -0.179681102171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0718: real time      0.0721
    FORLOC:  cpu time      0.0452: real time      0.0453
    FORNL :  cpu time      0.5797: real time      0.5829
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.81102172 eV

  energy  without entropy=    -1796.81102171  energy(sigma->0) =    -1796.81102172
 
 d Force = 0.2002288E-01[-0.537E-01, 0.937E-01]  d Energy = 0.2046272E-01-0.440E-03
 d Force = 0.3721487E+01[ 0.333E+01, 0.411E+01]  d Ewald  = 0.3721718E+01-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.169530    1.148779
  FORCE total and by dimension   19.897443    3.037508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.811022  see above
  kinetic energy EKIN   =        14.455490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.355532 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   368.580
 mean temperature <T/S>/<1/S>  :   368.580

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2011: real time      0.2176
    FEWALD:  cpu time      0.0118: real time      0.0118

 real space projection operators:
  total allocation   :     135915.35 KBytes
  max/ min on nodes  :       7029.80       4336.80

    ORTHCH:  cpu time      0.2481: real time      0.2496
     LOOP+:  cpu time      8.7456: real time      8.8281


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0671
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time      2.8435: real time      2.8631
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9822: real time      3.0028

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3191496E-02  (-0.3372963E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1712122 magnetization 

  free energy =  -0.179680780359E+04  energy without entropy=  -0.179680780358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0704: real time      1.0801
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0637: real time      0.0641
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4972: real time      1.5095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2273711E-02  (-0.2405921E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1719041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.179681007730E+04  energy without entropy=  -0.179681007729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2642: real time      0.2659
  RMM-DIIS:  cpu time      1.3830: real time      1.3926
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8427: real time      1.8553

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5938317E-03  (-0.5920221E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1723564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  0.7076  0.7076

  free energy =  -0.179681067113E+04  energy without entropy=  -0.179681067113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2454: real time      0.2469
  RMM-DIIS:  cpu time      0.9389: real time      0.9458
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3168: real time      1.3261

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3613367E-04  (-0.6771066E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1723564 magnetization 

  free energy =  -0.179681070726E+04  energy without entropy=  -0.179681070726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6063: real time      0.6097
    FORCOR:  cpu time      0.1046: real time      0.1050
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.81070726 eV

  energy  without entropy=    -1796.81070726  energy(sigma->0) =    -1796.81070726
 
 d Force =-0.6834168E-03[-0.747E-01, 0.733E-01]  d Energy =-0.3144567E-03-0.369E-03
 d Force = 0.3580298E+01[ 0.319E+01, 0.397E+01]  d Ewald  = 0.3580522E+01-0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.1034


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.154212    1.148600
  FORCE total and by dimension   19.894330    3.025814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.810707  see above
  kinetic energy EKIN   =        14.454791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.355916 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1877: real time      0.2336
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135901.75 KBytes
  max/ min on nodes  :       7025.09       4338.25

    ORTHCH:  cpu time      0.2291: real time      0.2305
     LOOP+:  cpu time      9.0167: real time      9.1543


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8288: real time      2.8495
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9527: real time      2.9742

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2415797E-01  (-0.3476664E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1736205 magnetization 

  free energy =  -0.179678651316E+04  energy without entropy=  -0.179678651316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0898
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0521: real time      1.0598
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4977: real time      1.5080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2387902E-02  (-0.2490732E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1745443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.179678890106E+04  energy without entropy=  -0.179678890106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.4488: real time      0.4509
  RMM-DIIS:  cpu time      1.2189: real time      1.2282
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8484: real time      1.8610

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5985615E-03  (-0.5963923E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1752142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521  0.6521

  free energy =  -0.179678949963E+04  energy without entropy=  -0.179678949962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      0.8810: real time      0.8876
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2436: real time      1.2524

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.4759799E-04  (-0.7084799E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1752142 magnetization 

  free energy =  -0.179678954722E+04  energy without entropy=  -0.179678954722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.78954722 eV

  energy  without entropy=    -1796.78954722  energy(sigma->0) =    -1796.78954722
 
 d Force =-0.2158992E-01[-0.954E-01, 0.522E-01]  d Energy =-0.2116004E-01-0.430E-03
 d Force = 0.3415888E+01[ 0.302E+01, 0.381E+01]  d Ewald  = 0.3416100E+01-0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.125190    1.151048
  FORCE total and by dimension   19.936741    3.001475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.789547  see above
  kinetic energy EKIN   =        14.433295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356252 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1928: real time      0.1992
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135909.43 KBytes
  max/ min on nodes  :       7022.48       4341.29

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.8878: real time      8.9732


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7646: real time      2.7855
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8924: real time      2.9141

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4347704E-01  (-0.3649828E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1773335 magnetization 

  free energy =  -0.179674602258E+04  energy without entropy=  -0.179674602258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0791
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.0239: real time      1.0317
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2353452E-02  (-0.2477767E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1775985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.179674837603E+04  energy without entropy=  -0.179674837603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0646
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.3332: real time      1.3434
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7472: real time      1.7649

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5993356E-03  (-0.5973942E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1778786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446  0.6446

  free energy =  -0.179674897537E+04  energy without entropy=  -0.179674897537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8658: real time      0.8741
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2221: real time      1.2327

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3874992E-04  (-0.6721958E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1778786 magnetization 

  free energy =  -0.179674901412E+04  energy without entropy=  -0.179674901412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0385
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1036: real time      0.1041
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.74901412 eV

  energy  without entropy=    -1796.74901412  energy(sigma->0) =    -1796.74901412
 
 d Force =-0.4094201E-01[-0.114E+00, 0.323E-01]  d Energy =-0.4053310E-01-0.409E-03
 d Force = 0.3239941E+01[ 0.285E+01, 0.363E+01]  d Ewald  = 0.3240149E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102528    1.155794
  FORCE total and by dimension   20.018944    2.958007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.749014  see above
  kinetic energy EKIN   =        14.392543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356471 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1905: real time      0.1978
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135917.01 KBytes
  max/ min on nodes  :       7019.12       4344.76

    ORTHCH:  cpu time      0.2233: real time      0.2248
     LOOP+:  cpu time      8.6594: real time      8.7378


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9102: real time      2.9351
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0320: real time      3.0578

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5973040E-01  (-0.3778699E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1800827 magnetization 

  free energy =  -0.179668924497E+04  energy without entropy=  -0.179668924497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2449: real time      0.2471
  RMM-DIIS:  cpu time      1.0252: real time      1.0332
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2338877E-02  (-0.2493040E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1808157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.179669158385E+04  energy without entropy=  -0.179669158385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2917: real time      0.2935
  RMM-DIIS:  cpu time      1.2348: real time      1.2477
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7074: real time      1.7233

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.6179668E-03  (-0.6189949E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1813596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.179669220182E+04  energy without entropy=  -0.179669220181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      0.9012: real time      0.9095
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2600: real time      1.2708

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.3386263E-04  (-0.7104026E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1813596 magnetization 

  free energy =  -0.179669223568E+04  energy without entropy=  -0.179669223568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.69223568 eV

  energy  without entropy=    -1796.69223568  energy(sigma->0) =    -1796.69223568
 
 d Force =-0.5720180E-01[-0.129E+00, 0.150E-01]  d Energy =-0.5677844E-01-0.423E-03
 d Force = 0.3063968E+01[ 0.267E+01, 0.346E+01]  d Ewald  = 0.3064173E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.105038    1.162298
  FORCE total and by dimension   20.131586    2.967533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.692236  see above
  kinetic energy EKIN   =        14.335609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356627 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2210: real time      0.2644
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135930.19 KBytes
  max/ min on nodes  :       7018.59       4348.89

    ORTHCH:  cpu time      0.2835: real time      0.2851
     LOOP+:  cpu time      8.8871: real time      9.0063


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.6977: real time      2.7180
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8200: real time      2.8412

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7165498E-01  (-0.4341097E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1845688 magnetization 

  free energy =  -0.179662054684E+04  energy without entropy=  -0.179662054684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1058
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2251: real time      0.2267
  RMM-DIIS:  cpu time      1.0865: real time      1.0965
    ORTHCH:  cpu time      0.0622: real time      0.0629
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0662: real time      0.0666
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5585: real time      1.5720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2373187E-02  (-0.2540082E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1845044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.179662292002E+04  energy without entropy=  -0.179662292002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2644: real time      0.2679
  RMM-DIIS:  cpu time      1.3737: real time      1.3872
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0644: real time      0.0649
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8413: real time      1.8598

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5968011E-03  (-0.5935265E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1846097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.179662351682E+04  energy without entropy=  -0.179662351682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0634
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2668: real time      0.2691
  RMM-DIIS:  cpu time      1.0560: real time      1.0661
    ORTHCH:  cpu time      0.0621: real time      0.0626
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4766

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3348528E-04  (-0.7358050E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1846097 magnetization 

  free energy =  -0.179662355031E+04  energy without entropy=  -0.179662355031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0641: real time      0.0646
    FORLOC:  cpu time      0.0459: real time      0.0461
    FORNL :  cpu time      0.6814: real time      0.6858
    FORCOR:  cpu time      0.1142: real time      0.1147
    FORHAR:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.62355031 eV

  energy  without entropy=    -1796.62355031  energy(sigma->0) =    -1796.62355031
 
 d Force =-0.6909393E-01[-0.140E+00, 0.187E-02]  d Energy =-0.6868537E-01-0.409E-03
 d Force = 0.2898600E+01[ 0.251E+01, 0.328E+01]  d Ewald  = 0.2898808E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.110966    1.169849
  FORCE total and by dimension   20.262381    3.011977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.623550  see above
  kinetic energy EKIN   =        14.266834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356716 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1982: real time      0.2396
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135928.22 KBytes
  max/ min on nodes  :       7017.64       4349.05

    ORTHCH:  cpu time      0.2465: real time      0.2480
     LOOP+:  cpu time      9.2045: real time      9.3485


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8909: real time      2.9128
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0205: real time      3.0434

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7836328E-01  (-0.3288260E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1879012 magnetization 

  free energy =  -0.179654515354E+04  energy without entropy=  -0.179654515354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0291: real time      1.0367
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4425: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2269661E-02  (-0.2387206E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1881479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.179654742320E+04  energy without entropy=  -0.179654742320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2195: real time      1.2298
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6458

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5975488E-03  (-0.5952009E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1885569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.179654802075E+04  energy without entropy=  -0.179654802075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8900: real time      0.8966
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2570

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3831009E-04  (-0.6699100E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1885569 magnetization 

  free energy =  -0.179654805906E+04  energy without entropy=  -0.179654805906E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5782: real time      0.5816
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54805906 eV

  energy  without entropy=    -1796.54805906  energy(sigma->0) =    -1796.54805906
 
 d Force =-0.7590658E-01[-0.146E+00,-0.623E-02]  d Energy =-0.7549125E-01-0.415E-03
 d Force = 0.2752697E+01[ 0.237E+01, 0.313E+01]  d Ewald  = 0.2752910E+01-0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0905


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.078237    1.178129
  FORCE total and by dimension   20.405799    2.998534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.548059  see above
  kinetic energy EKIN   =        14.191282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356777 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2080: real time      0.2233
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135948.27 KBytes
  max/ min on nodes  :       7014.92       4353.42

    ORTHCH:  cpu time      0.2229: real time      0.2244
     LOOP+:  cpu time      8.7002: real time      8.7947


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0576
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7251: real time      2.7447
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8480: real time      2.8687

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7966410E-01  (-0.3522856E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1924061 magnetization 

  free energy =  -0.179646835665E+04  energy without entropy=  -0.179646835665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0564: real time      1.0640
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4675: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2236511E-02  (-0.2348134E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1922640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.179647059316E+04  energy without entropy=  -0.179647059316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2907: real time      0.2924
  RMM-DIIS:  cpu time      1.2570: real time      1.2697
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7375: real time      1.7540

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5667541E-03  (-0.5647542E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1923745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737  0.6737

  free energy =  -0.179647115992E+04  energy without entropy=  -0.179647115992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2264: real time      0.2278
  RMM-DIIS:  cpu time      0.8734: real time      0.8801
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2256: real time      1.2346

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3673181E-04  (-0.6457252E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1923745 magnetization 

  free energy =  -0.179647119665E+04  energy without entropy=  -0.179647119665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6168: real time      0.6206
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.47119665 eV

  energy  without entropy=    -1796.47119665  energy(sigma->0) =    -1796.47119665
 
 d Force =-0.7727551E-01[-0.146E+00,-0.892E-02]  d Energy =-0.7686241E-01-0.413E-03
 d Force = 0.2633366E+01[ 0.226E+01, 0.300E+01]  d Ewald  = 0.2633590E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.013157    1.186319
  FORCE total and by dimension   20.547646    2.929780
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.471197  see above
  kinetic energy EKIN   =        14.114370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356827 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1925: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.60 KBytes
  max/ min on nodes  :       7012.56       4356.39

    ORTHCH:  cpu time      0.2238: real time      0.2255
     LOOP+:  cpu time      8.6592: real time      8.7337


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8632: real time      2.8866
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9874: real time      3.0118

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7538309E-01  (-0.3230892E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1960022 magnetization 

  free energy =  -0.179639577683E+04  energy without entropy=  -0.179639577683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2303
  RMM-DIIS:  cpu time      1.0788: real time      1.0871
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0582: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4977: real time      1.5091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2109176E-02  (-0.2214774E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1961211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.179639788600E+04  energy without entropy=  -0.179639788600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2432: real time      0.2448
  RMM-DIIS:  cpu time      1.2738: real time      1.2833
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7023: real time      1.7147

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5402110E-03  (-0.5405796E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1964183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  0.6563  0.6563

  free energy =  -0.179639842621E+04  energy without entropy=  -0.179639842621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.8783: real time      0.8851
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2414: real time      1.2505

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3669148E-04  (-0.6044930E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1964183 magnetization 

  free energy =  -0.179639846291E+04  energy without entropy=  -0.179639846291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0504: real time      0.0508
    FORNL :  cpu time      0.6069: real time      0.6148
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.39846291 eV

  energy  without entropy=    -1796.39846291  energy(sigma->0) =    -1796.39846291
 
 d Force =-0.7313995E-01[-0.140E+00,-0.607E-02]  d Energy =-0.7273374E-01-0.406E-03
 d Force = 0.2545087E+01[ 0.218E+01, 0.291E+01]  d Ewald  = 0.2545317E+01-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.924694    1.194066
  FORCE total and by dimension   20.681827    2.810932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.398463  see above
  kinetic energy EKIN   =        14.041585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356877 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1842: real time      0.2147
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.73 KBytes
  max/ min on nodes  :       7009.32       4358.21

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.8049: real time      8.9159


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8496: real time      2.8699
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9747: real time      2.9959

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6585658E-01  (-0.3443356E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2000867 magnetization 

  free energy =  -0.179633256964E+04  energy without entropy=  -0.179633256964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0882
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0241: real time      1.0315
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4628: real time      1.4730

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2047100E-02  (-0.2159490E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1999846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457

  free energy =  -0.179633461674E+04  energy without entropy=  -0.179633461674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.2262: real time      1.2354
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6492

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4775762E-03  (-0.4817127E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2000754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278  0.6278

  free energy =  -0.179633509431E+04  energy without entropy=  -0.179633509431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8667: real time      0.8731
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2352

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3312928E-04  (-0.5950744E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2000754 magnetization 

  free energy =  -0.179633512744E+04  energy without entropy=  -0.179633512744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5871
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33512744 eV

  energy  without entropy=    -1796.33512744  energy(sigma->0) =    -1796.33512744
 
 d Force =-0.6375348E-01[-0.130E+00, 0.220E-02]  d Energy =-0.6333546E-01-0.418E-03
 d Force = 0.2489922E+01[ 0.214E+01, 0.284E+01]  d Ewald  = 0.2490160E+01-0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244882    1.200924
  FORCE total and by dimension   20.800612    3.045424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.335127  see above
  kinetic energy EKIN   =        13.978159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.356968 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1949: real time      0.2014
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135934.59 KBytes
  max/ min on nodes  :       7005.03       4360.57

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6509: real time      8.7199


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7869: real time      2.8074
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9106: real time      2.9319

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5189620E-01  (-0.2611185E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.2034640 magnetization 

  free energy =  -0.179628319811E+04  energy without entropy=  -0.179628319811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0941
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0572: real time      1.0649
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4992: real time      1.5151

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1920870E-02  (-0.2060339E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.2037289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  0.6153

  free energy =  -0.179628511898E+04  energy without entropy=  -0.179628511898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2325: real time      0.2342
  RMM-DIIS:  cpu time      1.2223: real time      1.2314
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6366: real time      1.6487

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4928319E-03  (-0.4991878E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.2041084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7051  0.7051

  free energy =  -0.179628561182E+04  energy without entropy=  -0.179628561182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8737: real time      0.8803
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2411

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.1801526E-04  (-0.5529844E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.2041084 magnetization 

  free energy =  -0.179628562983E+04  energy without entropy=  -0.179628562983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0757: real time      0.0761
    FORLOC:  cpu time      0.0423: real time      0.0424
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1041: real time      0.1044
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28562983 eV

  energy  without entropy=    -1796.28562983  energy(sigma->0) =    -1796.28562983
 
 d Force =-0.4989093E-01[-0.115E+00, 0.153E-01]  d Energy =-0.4949761E-01-0.393E-03
 d Force = 0.2467402E+01[ 0.212E+01, 0.281E+01]  d Ewald  = 0.2467637E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.566538    1.206431
  FORCE total and by dimension   20.895990    3.370356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.285630  see above
  kinetic energy EKIN   =        13.928551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.357079 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   367.764
 mean temperature <T/S>/<1/S>  :   367.764

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1948: real time      0.2156
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135941.12 KBytes
  max/ min on nodes  :       6999.77       4362.06

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.6551: real time      8.7470


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8691: real time      2.8918
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9931: real time      3.0166

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3440655E-01  (-0.3638688E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2074933 magnetization 

  free energy =  -0.179625120527E+04  energy without entropy=  -0.179625120527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0465: real time      1.0544
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4612: real time      1.4718

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2188161E-02  (-0.2379287E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2072983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  0.6375

  free energy =  -0.179625339343E+04  energy without entropy=  -0.179625339343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2313
  RMM-DIIS:  cpu time      1.2357: real time      1.2464
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6448: real time      1.6589

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5516797E-03  (-0.5575319E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2074343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.7579  0.7579

  free energy =  -0.179625394511E+04  energy without entropy=  -0.179625394511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2660: real time      0.2682
  RMM-DIIS:  cpu time      0.9149: real time      0.9220
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3087: real time      1.3189

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.1771936E-04  (-0.6855005E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2074343 magnetization 

  free energy =  -0.179625396283E+04  energy without entropy=  -0.179625396283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.25396283 eV

  energy  without entropy=    -1796.25396283  energy(sigma->0) =    -1796.25396283
 
 d Force =-0.3207476E-01[-0.963E-01, 0.322E-01]  d Energy =-0.3166700E-01-0.408E-03
 d Force = 0.2474718E+01[ 0.214E+01, 0.281E+01]  d Ewald  = 0.2474950E+01-0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.834465    1.210356
  FORCE total and by dimension   20.963973    3.638732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.253963  see above
  kinetic energy EKIN   =        13.896701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.357262 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1847: real time      0.2245
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.84 KBytes
  max/ min on nodes  :       6998.00       4363.65

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7450: real time      8.8609


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7705: real time      2.7907
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8939: real time      2.9150

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1361763E-01  (-0.3818369E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.2096745 magnetization 

  free energy =  -0.179624032748E+04  energy without entropy=  -0.179624032748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0963: real time      0.0970
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0256: real time      1.0334
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4837

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2210205E-02  (-0.2350511E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.2102740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.6209

  free energy =  -0.179624253768E+04  energy without entropy=  -0.179624253768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.2668: real time      1.2762
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6886

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5675294E-03  (-0.5696095E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.2107989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373  0.7373

  free energy =  -0.179624310521E+04  energy without entropy=  -0.179624310521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.9027: real time      0.9100
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2634: real time      1.2730

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.3019629E-04  (-0.6780294E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.2107989 magnetization 

  free energy =  -0.179624313541E+04  energy without entropy=  -0.179624313541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5876
    FORCOR:  cpu time      0.1021: real time      0.1066
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.24313541 eV

  energy  without entropy=    -1796.24313541  energy(sigma->0) =    -1796.24313541
 
 d Force =-0.1114072E-01[-0.750E-01, 0.528E-01]  d Energy =-0.1082742E-01-0.313E-03
 d Force = 0.2506495E+01[ 0.218E+01, 0.283E+01]  d Ewald  = 0.2506723E+01-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0836


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.042883    1.212164
  FORCE total and by dimension   20.995294    3.846951
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.243135  see above
  kinetic energy EKIN   =        13.885707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.357428 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1853: real time      0.2152
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.94 KBytes
  max/ min on nodes  :       6994.73       4366.59

    ORTHCH:  cpu time      0.2235: real time      0.2251
     LOOP+:  cpu time      8.6469: real time      8.7652


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7346: real time      2.7549
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8570: real time      2.8782

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9114153E-02  (-0.3473659E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2133861 magnetization 

  free energy =  -0.179625221937E+04  energy without entropy=  -0.179625221937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0761: real time      1.0844
    ORTHCH:  cpu time      0.0588: real time      0.0593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4977: real time      1.5091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2144490E-02  (-0.2270308E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2134686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.179625436386E+04  energy without entropy=  -0.179625436386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2448: real time      0.2467
  RMM-DIIS:  cpu time      1.2682: real time      1.2777
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6999: real time      1.7125

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5577839E-03  (-0.5589852E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2136732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840  0.6840

  free energy =  -0.179625492164E+04  energy without entropy=  -0.179625492164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2345: real time      0.2361
  RMM-DIIS:  cpu time      0.9463: real time      0.9532
    ORTHCH:  cpu time      0.0871: real time      0.0876
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3403: real time      1.3498

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3223395E-04  (-0.6453852E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2136732 magnetization 

  free energy =  -0.179625495387E+04  energy without entropy=  -0.179625495387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5907: real time      0.5945
    FORCOR:  cpu time      0.1042: real time      0.1048
    FORHAR:  cpu time      0.0537: real time      0.0539
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.25495387 eV

  energy  without entropy=    -1796.25495387  energy(sigma->0) =    -1796.25495387
 
 d Force = 0.1141269E-01[-0.524E-01, 0.752E-01]  d Energy = 0.1181846E-01-0.406E-03
 d Force = 0.2555508E+01[ 0.223E+01, 0.288E+01]  d Ewald  = 0.2555733E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.187495    1.211680
  FORCE total and by dimension   20.986914    3.991779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.254954  see above
  kinetic energy EKIN   =        13.897178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.357775 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2118: real time      0.2188
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135945.13 KBytes
  max/ min on nodes  :       6992.25       4367.30

    ORTHCH:  cpu time      0.2579: real time      0.2602
     LOOP+:  cpu time      8.8211: real time      8.8953


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0634
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      3.3160: real time      3.3449
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.4586: real time      3.4887

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3200445E-01  (-0.3299299E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2155888 magnetization 

  free energy =  -0.179628692609E+04  energy without entropy=  -0.179628692609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0659
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2550: real time      0.2570
  RMM-DIIS:  cpu time      1.2358: real time      1.2467
    ORTHCH:  cpu time      0.0624: real time      0.0631
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0668: real time      0.0672
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7016: real time      1.7173

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102398E-02  (-0.2207285E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2161510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.179628902848E+04  energy without entropy=  -0.179628902848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0641
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2671: real time      0.2700
  RMM-DIIS:  cpu time      1.4222: real time      1.4350
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0661: real time      0.0665
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8998: real time      1.9169

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5600117E-03  (-0.5592593E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2165739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739  0.6739

  free energy =  -0.179628958850E+04  energy without entropy=  -0.179628958850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0646
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2674: real time      0.2697
  RMM-DIIS:  cpu time      1.0026: real time      1.0128
    ORTHCH:  cpu time      0.0629: real time      0.0636
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.4139: real time      1.4284

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3470820E-04  (-0.6094614E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2165739 magnetization 

  free energy =  -0.179628962320E+04  energy without entropy=  -0.179628962320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0831: real time      0.0835
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      0.6975: real time      0.7064
    FORCOR:  cpu time      0.1188: real time      0.1193
    FORHAR:  cpu time      0.0605: real time      0.0611
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28962320 eV

  energy  without entropy=    -1796.28962320  energy(sigma->0) =    -1796.28962320
 
 d Force = 0.3432669E-01[-0.297E-01, 0.983E-01]  d Energy = 0.3466933E-01-0.343E-03
 d Force = 0.2612611E+01[ 0.229E+01, 0.293E+01]  d Ewald  = 0.2612827E+01-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0975


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.262094    1.208859
  FORCE total and by dimension   20.938051    4.068097
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.289623  see above
  kinetic energy EKIN   =        13.931469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.358154 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2343: real time      0.2755
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135952.25 KBytes
  max/ min on nodes  :       6989.04       4368.84

    ORTHCH:  cpu time      0.2980: real time      0.3003
     LOOP+:  cpu time     10.1330: real time     10.2811


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1159: real time      0.1171
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      3.1550: real time      3.1859
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0650: real time      0.0655
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.3536: real time      3.3863

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5390308E-01  (-0.3917101E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2178037 magnetization 

  free energy =  -0.179634349158E+04  energy without entropy=  -0.179634349158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0648
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2671: real time      0.2692
  RMM-DIIS:  cpu time      1.2015: real time      1.2146
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0652: real time      0.0659
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6770: real time      1.6944

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2138119E-02  (-0.2260850E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2183003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  0.6650

  free energy =  -0.179634562970E+04  energy without entropy=  -0.179634562970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2643: real time      0.2665
  RMM-DIIS:  cpu time      1.3784: real time      1.3914
    ORTHCH:  cpu time      0.0907: real time      0.0915
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0637: real time      0.0641
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8772: real time      1.8943

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5100024E-03  (-0.5063698E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2186926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.179634613970E+04  energy without entropy=  -0.179634613970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0129: real time      0.0132
    EDDIAG:  cpu time      0.2780: real time      0.2802
  RMM-DIIS:  cpu time      0.9791: real time      0.9884
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3960: real time      1.4089

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.3515162E-04  (-0.6340470E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2186926 magnetization 

  free energy =  -0.179634617485E+04  energy without entropy=  -0.179634617485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0651: real time      0.0659
    FORLOC:  cpu time      0.0465: real time      0.0466
    FORNL :  cpu time      0.6934: real time      0.6985
    FORCOR:  cpu time      0.1183: real time      0.1192
    FORHAR:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.34617485 eV

  energy  without entropy=    -1796.34617485  energy(sigma->0) =    -1796.34617485
 
 d Force = 0.5618411E-01[-0.840E-02, 0.121E+00]  d Energy = 0.5655165E-01-0.368E-03
 d Force = 0.2667784E+01[ 0.235E+01, 0.299E+01]  d Ewald  = 0.2667996E+01-0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.1201


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.261649    1.203585
  FORCE total and by dimension   20.846704    4.070814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.346175  see above
  kinetic energy EKIN   =        13.987515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.358660 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2051: real time      0.2494
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135959.43 KBytes
  max/ min on nodes  :       6989.11       4367.69

    ORTHCH:  cpu time      0.2590: real time      0.2606
     LOOP+:  cpu time      9.8773: real time     10.0508


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0648
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      2.9780: real time      3.0005
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.1163: real time      3.1400

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7288233E-01  (-0.2749780E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2191338 magnetization 

  free energy =  -0.179641902203E+04  energy without entropy=  -0.179641902203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0822
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2413: real time      0.2429
  RMM-DIIS:  cpu time      1.0455: real time      1.0530
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0531: real time      0.0535
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4923: real time      1.5027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2137091E-02  (-0.2240661E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2200961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.179642115912E+04  energy without entropy=  -0.179642115912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.2411: real time      1.2504
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6585: real time      1.6705

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5924911E-03  (-0.5916073E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2207149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458  0.6458

  free energy =  -0.179642175161E+04  energy without entropy=  -0.179642175161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.8799: real time      0.8864
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2421: real time      1.2510

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3836933E-04  (-0.6191096E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2207149 magnetization 

  free energy =  -0.179642178998E+04  energy without entropy=  -0.179642178998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6083: real time      0.6119
    FORCOR:  cpu time      0.1046: real time      0.1051
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.42178998 eV

  energy  without entropy=    -1796.42178998  energy(sigma->0) =    -1796.42178998
 
 d Force = 0.7523501E-01[ 0.953E-02, 0.141E+00]  d Energy = 0.7561513E-01-0.380E-03
 d Force = 0.2710442E+01[ 0.239E+01, 0.304E+01]  d Ewald  = 0.2710660E+01-0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.193520    1.196198
  FORCE total and by dimension   20.718763    4.007811
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.421790  see above
  kinetic energy EKIN   =        14.062521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.359269 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1961: real time      0.2025
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135960.85 KBytes
  max/ min on nodes  :       6988.59       4367.73

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      8.8914: real time      8.9992


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7780: real time      2.7981
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9030: real time      2.9240

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8752219E-01  (-0.3351992E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2211324 magnetization 

  free energy =  -0.179650927380E+04  energy without entropy=  -0.179650927380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2362: real time      0.2379
  RMM-DIIS:  cpu time      1.0302: real time      1.0378
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4502: real time      1.4608

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170218E-02  (-0.2300009E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2217938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.179651144402E+04  energy without entropy=  -0.179651144402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2369: real time      0.2398
  RMM-DIIS:  cpu time      1.2753: real time      1.2848
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6936: real time      1.7073

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5922193E-03  (-0.5931739E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2222746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6985
  0.6985  0.6985

  free energy =  -0.179651203624E+04  energy without entropy=  -0.179651203624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.9510: real time      0.9583
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3109: real time      1.3206

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3315114E-04  (-0.6717879E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2222746 magnetization 

  free energy =  -0.179651206939E+04  energy without entropy=  -0.179651206939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5788: real time      0.5821
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.51206939 eV

  energy  without entropy=    -1796.51206939  energy(sigma->0) =    -1796.51206939
 
 d Force = 0.8988636E-01[ 0.227E-01, 0.157E+00]  d Energy = 0.9027941E-01-0.393E-03
 d Force = 0.2730747E+01[ 0.240E+01, 0.306E+01]  d Ewald  = 0.2730957E+01-0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.062984    1.187129
  FORCE total and by dimension   20.561680    3.884579
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.512069  see above
  kinetic energy EKIN   =        14.152103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.359966 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1925: real time      0.2035
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135959.43 KBytes
  max/ min on nodes  :       6986.56       4366.70

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6989: real time      8.7755


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8009: real time      2.8230
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9279: real time      2.9511

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9681205E-01  (-0.4076889E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2221353 magnetization 

  free energy =  -0.179660884830E+04  energy without entropy=  -0.179660884830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2520: real time      0.2541
  RMM-DIIS:  cpu time      1.1021: real time      1.1101
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5452: real time      1.5565

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2180905E-02  (-0.2316321E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2231714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176

  free energy =  -0.179661102920E+04  energy without entropy=  -0.179661102920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2436: real time      0.2452
  RMM-DIIS:  cpu time      1.2588: real time      1.2683
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6927: real time      1.7052

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5304459E-03  (-0.5281903E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2238065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  0.7599  0.7599

  free energy =  -0.179661155965E+04  energy without entropy=  -0.179661155965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0168: real time      0.0168
    EDDIAG:  cpu time      0.2841: real time      0.2857
  RMM-DIIS:  cpu time      0.8981: real time      0.9050
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3172: real time      1.3266

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3484414E-04  (-0.6907498E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2238065 magnetization 

  free energy =  -0.179661159449E+04  energy without entropy=  -0.179661159449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5824: real time      0.5915
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61159449 eV

  energy  without entropy=    -1796.61159449  energy(sigma->0) =    -1796.61159449
 
 d Force = 0.9915322E-01[ 0.305E-01, 0.168E+00]  d Energy = 0.9952510E-01-0.372E-03
 d Force = 0.2720022E+01[ 0.238E+01, 0.306E+01]  d Ewald  = 0.2720227E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.876269    1.177073
  FORCE total and by dimension   20.387505    3.707490
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.611594  see above
  kinetic energy EKIN   =        14.250907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.360688 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1867: real time      0.2162
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135954.09 KBytes
  max/ min on nodes  :       6985.45       4367.22

    ORTHCH:  cpu time      0.2533: real time      0.2547
     LOOP+:  cpu time      8.9238: real time      9.0376


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7894: real time      2.8097
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9210: real time      2.9423

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9959884E-01  (-0.3201042E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2235759 magnetization 

  free energy =  -0.179671115849E+04  energy without entropy=  -0.179671115849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0262: real time      1.0339
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4400: real time      1.4505

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2341128E-02  (-0.2446824E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2244946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.179671349962E+04  energy without entropy=  -0.179671349962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.2188: real time      1.2312
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6312: real time      1.6462

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.6452804E-03  (-0.6404371E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2250251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658  0.6658

  free energy =  -0.179671414490E+04  energy without entropy=  -0.179671414490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8828: real time      0.8898
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2496

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4266344E-04  (-0.6726376E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2250251 magnetization 

  free energy =  -0.179671418756E+04  energy without entropy=  -0.179671418756E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71418756 eV

  energy  without entropy=    -1796.71418756  energy(sigma->0) =    -1796.71418756
 
 d Force = 0.1022648E+00[ 0.318E-01, 0.173E+00]  d Energy = 0.1025931E+00-0.328E-03
 d Force = 0.2672009E+01[ 0.233E+01, 0.302E+01]  d Ewald  = 0.2672218E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.644575    1.166995
  FORCE total and by dimension   20.212951    3.501829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.714188  see above
  kinetic energy EKIN   =        14.352811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.361377 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1933: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.99 KBytes
  max/ min on nodes  :       6983.31       4368.20

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5815: real time      8.6555


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7803: real time      2.8012
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9047: real time      2.9265

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9582782E-01  (-0.4419462E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2243930 magnetization 

  free energy =  -0.179680997272E+04  energy without entropy=  -0.179680997272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0245: real time      1.0321
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2637012E-02  (-0.2727440E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2254771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.179681260973E+04  energy without entropy=  -0.179681260973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2570: real time      1.2666
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6675: real time      1.6798

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.6641818E-03  (-0.6485128E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2260534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.179681327391E+04  energy without entropy=  -0.179681327391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.9211: real time      0.9279
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2777: real time      1.2869

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.5908262E-04  (-0.7871824E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2260534 magnetization 

  free energy =  -0.179681333299E+04  energy without entropy=  -0.179681333299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0391: real time      0.0393
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.81333299 eV

  energy  without entropy=    -1796.81333299  energy(sigma->0) =    -1796.81333299
 
 d Force = 0.9878727E-01[ 0.264E-01, 0.171E+00]  d Energy = 0.9914543E-01-0.358E-03
 d Force = 0.2583078E+01[ 0.223E+01, 0.294E+01]  d Ewald  = 0.2583271E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.1206


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.419601    1.158134
  FORCE total and by dimension   20.059476    3.408965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.813333  see above
  kinetic energy EKIN   =        14.451270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.362063 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   364.481
 mean temperature <T/S>/<1/S>  :   364.481

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2139: real time      0.2719
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135950.55 KBytes
  max/ min on nodes  :       6983.41       4368.30

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.6621: real time      8.8160


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8533: real time      2.8741
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9762: real time      2.9980

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8698174E-01  (-0.3523652E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2254956 magnetization 

  free energy =  -0.179690025565E+04  energy without entropy=  -0.179690025565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0367: real time      1.0457
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4634

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2211930E-02  (-0.2316792E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2265650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179690246758E+04  energy without entropy=  -0.179690246758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2336: real time      0.2354
  RMM-DIIS:  cpu time      1.2699: real time      1.2809
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6836: real time      1.6975

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5841009E-03  (-0.5806933E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2270731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439  0.6439

  free energy =  -0.179690305168E+04  energy without entropy=  -0.179690305168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      0.8672: real time      0.8745
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2364

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4143481E-04  (-0.6415823E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2270731 magnetization 

  free energy =  -0.179690309312E+04  energy without entropy=  -0.179690309312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5795: real time      0.5829
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.90309312 eV

  energy  without entropy=    -1796.90309312  energy(sigma->0) =    -1796.90309312
 
 d Force = 0.8932534E-01[ 0.155E-01, 0.163E+00]  d Energy = 0.8976013E-01-0.435E-03
 d Force = 0.2452999E+01[ 0.209E+01, 0.282E+01]  d Ewald  = 0.2453174E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0898


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.289621    1.151290
  FORCE total and by dimension   19.940923    3.281335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.903093  see above
  kinetic energy EKIN   =        14.540334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.362759 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1838: real time      0.2240
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.92 KBytes
  max/ min on nodes  :       6981.73       4366.60

    ORTHCH:  cpu time      0.2215: real time      0.2233
     LOOP+:  cpu time      8.6680: real time      8.7884


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.0194: real time      3.0440
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1520: real time      3.1776

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7265550E-01  (-0.3486806E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2267814 magnetization 

  free energy =  -0.179697570719E+04  energy without entropy=  -0.179697570719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2523: real time      0.2541
  RMM-DIIS:  cpu time      1.0827: real time      1.0908
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5257: real time      1.5370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2268551E-02  (-0.2389642E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2276242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.179697797574E+04  energy without entropy=  -0.179697797574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2407: real time      0.2423
  RMM-DIIS:  cpu time      1.2504: real time      1.2600
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0537: real time      0.0539
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6773: real time      1.6897

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5556791E-03  (-0.5537129E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2280497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828  0.6828

  free energy =  -0.179697853142E+04  energy without entropy=  -0.179697853142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.8892: real time      0.8958
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2523: real time      1.2613

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.4201623E-04  (-0.7098807E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2280497 magnetization 

  free energy =  -0.179697857344E+04  energy without entropy=  -0.179697857343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5858: real time      0.5947
    FORCOR:  cpu time      0.1036: real time      0.1041
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.97857344 eV

  energy  without entropy=    -1796.97857343  energy(sigma->0) =    -1796.97857343
 
 d Force = 0.7506171E-01[-0.114E-04, 0.150E+00]  d Energy = 0.7548032E-01-0.419E-03
 d Force = 0.2284749E+01[ 0.191E+01, 0.266E+01]  d Ewald  = 0.2284905E+01-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.126155    1.147278
  FORCE total and by dimension   19.871443    3.120042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.978573  see above
  kinetic energy EKIN   =        14.615232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.363342 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1859: real time      0.2169
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135950.64 KBytes
  max/ min on nodes  :       6978.84       4366.34

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.9521: real time      9.0794


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7197: real time      2.7395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8445: real time      2.8652

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5530386E-01  (-0.3097927E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2276175 magnetization 

  free energy =  -0.179703383528E+04  energy without entropy=  -0.179703383528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0310: real time      1.0386
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4648: real time      1.4750

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2205297E-02  (-0.2324380E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2284266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.179703604057E+04  energy without entropy=  -0.179703604057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2461: real time      1.2557
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6784

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5668815E-03  (-0.5663176E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2288467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.179703660746E+04  energy without entropy=  -0.179703660746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1157
    SETDIJ:  cpu time      0.0213: real time      0.0214
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      0.8927: real time      0.8996
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3136: real time      1.3284

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3683104E-04  (-0.6839992E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2288467 magnetization 

  free energy =  -0.179703664429E+04  energy without entropy=  -0.179703664429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03664429 eV

  energy  without entropy=    -1797.03664429  energy(sigma->0) =    -1797.03664429
 
 d Force = 0.5764930E-01[-0.181E-01, 0.133E+00]  d Energy = 0.5807085E-01-0.422E-03
 d Force = 0.2083901E+01[ 0.171E+01, 0.246E+01]  d Ewald  = 0.2084012E+01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.992522    1.146757
  FORCE total and by dimension   19.862419    2.930566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.036644  see above
  kinetic energy EKIN   =        14.672834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.363810 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1907: real time      0.1994
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135947.75 KBytes
  max/ min on nodes  :       6977.94       4363.84

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.6324: real time      8.7184


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0897
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9163: real time      2.9401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0721: real time      0.0726
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0919: real time      3.1169

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3669268E-01  (-0.3202045E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2286753 magnetization 

  free energy =  -0.179707330013E+04  energy without entropy=  -0.179707330013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0245: real time      1.0318
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2201676E-02  (-0.2318228E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2293874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073

  free energy =  -0.179707550181E+04  energy without entropy=  -0.179707550181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0721
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2730: real time      0.2747
  RMM-DIIS:  cpu time      1.2233: real time      1.2323
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6896: real time      1.7014

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5331800E-03  (-0.5348460E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2297765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.179707603499E+04  energy without entropy=  -0.179707603499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8989: real time      0.9072
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2528: real time      1.2634

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3355562E-04  (-0.6573525E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2297765 magnetization 

  free energy =  -0.179707606854E+04  energy without entropy=  -0.179707606854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5861
    FORCOR:  cpu time      0.1026: real time      0.1061
    FORHAR:  cpu time      0.0497: real time      0.0603
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07606854 eV

  energy  without entropy=    -1797.07606854  energy(sigma->0) =    -1797.07606854
 
 d Force = 0.3907193E-01[-0.368E-01, 0.115E+00]  d Energy = 0.3942426E-01-0.352E-03
 d Force = 0.1857951E+01[ 0.148E+01, 0.224E+01]  d Ewald  = 0.1858027E+01-0.760E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0829


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.056415    1.149567
  FORCE total and by dimension   19.911076    2.716824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.076069  see above
  kinetic energy EKIN   =        14.711978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364090 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1842: real time      0.2124
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.55 KBytes
  max/ min on nodes  :       6978.28       4363.92

    ORTHCH:  cpu time      0.2798: real time      0.2817
     LOOP+:  cpu time      8.8632: real time      8.9843


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8045: real time      2.8262
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9280: real time      2.9506

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1870148E-01  (-0.2404047E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2300923 magnetization 

  free energy =  -0.179709473647E+04  energy without entropy=  -0.179709473647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0569: real time      1.0659
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4688: real time      1.4808

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2264454E-02  (-0.2371496E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2304294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.179709700092E+04  energy without entropy=  -0.179709700092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.2838: real time      1.2944
    ORTHCH:  cpu time      0.0614: real time      0.0622
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0647: real time      0.0653
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7163: real time      1.7309

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.6149778E-03  (-0.6182034E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2306134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653  0.6653

  free energy =  -0.179709761590E+04  energy without entropy=  -0.179709761590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0950
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2631: real time      0.2649
  RMM-DIIS:  cpu time      0.9559: real time      0.9632
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3877: real time      1.3981

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3738180E-04  (-0.6860810E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2306134 magnetization 

  free energy =  -0.179709765328E+04  energy without entropy=  -0.179709765328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0616
    FORLOC:  cpu time      0.0443: real time      0.0444
    FORNL :  cpu time      0.6913: real time      0.6957
    FORCOR:  cpu time      0.1100: real time      0.1106
    FORHAR:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09765328 eV

  energy  without entropy=    -1797.09765328  energy(sigma->0) =    -1797.09765328
 
 d Force = 0.2109666E-01[-0.546E-01, 0.968E-01]  d Energy = 0.2158474E-01-0.488E-03
 d Force = 0.1615524E+01[ 0.123E+01, 0.200E+01]  d Ewald  = 0.1615559E+01-0.352E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.191121    1.155443
  FORCE total and by dimension   20.012858    2.557479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.097653  see above
  kinetic energy EKIN   =        14.733255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364398 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1987: real time      0.2066
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135959.91 KBytes
  max/ min on nodes  :       6979.40       4365.09

    ORTHCH:  cpu time      0.2402: real time      0.2418
     LOOP+:  cpu time      9.0124: real time      9.0929


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0622
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.7955: real time      2.8166
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9244: real time      2.9465

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3175277E-02  (-0.3562314E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2306553 magnetization 

  free energy =  -0.179710079118E+04  energy without entropy=  -0.179710079118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0280: real time      1.0358
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2299747E-02  (-0.2435553E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2310764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384

  free energy =  -0.179710309093E+04  energy without entropy=  -0.179710309093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2146: real time      1.2239
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6359

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5705676E-03  (-0.5691204E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2314200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170  0.7170

  free energy =  -0.179710366149E+04  energy without entropy=  -0.179710366149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8971: real time      0.9040
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2533: real time      1.2626

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3824943E-04  (-0.7249237E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2314200 magnetization 

  free energy =  -0.179710369974E+04  energy without entropy=  -0.179710369974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.10369974 eV

  energy  without entropy=    -1797.10369974  energy(sigma->0) =    -1797.10369974
 
 d Force = 0.5640731E-02[-0.691E-01, 0.804E-01]  d Energy = 0.6046459E-02-0.406E-03
 d Force = 0.1365245E+01[ 0.981E+00, 0.175E+01]  d Ewald  = 0.1365243E+01 0.200E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.438502    1.163531
  FORCE total and by dimension   20.152946    2.782985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.103700  see above
  kinetic energy EKIN   =        14.739157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364543 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1855: real time      0.2713
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135952.57 KBytes
  max/ min on nodes  :       6981.31       4364.66

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5787: real time      8.7424


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8341: real time      2.8552
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9586: real time      2.9806

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7923686E-02  (-0.3059682E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2317303 magnetization 

  free energy =  -0.179709573781E+04  energy without entropy=  -0.179709573781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2918: real time      0.2936
  RMM-DIIS:  cpu time      1.0232: real time      1.0306
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4965: real time      1.5069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2095029E-02  (-0.2209444E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2317536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.179709783284E+04  energy without entropy=  -0.179709783284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2701: real time      1.2799
    ORTHCH:  cpu time      0.0869: real time      0.0886
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7089: real time      1.7229

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5151613E-03  (-0.5164559E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2317936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674  0.6674

  free energy =  -0.179709834800E+04  energy without entropy=  -0.179709834800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0783
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      0.8676: real time      0.8740
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2408: real time      1.2508

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3263680E-04  (-0.6000511E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.2317936 magnetization 

  free energy =  -0.179709838064E+04  energy without entropy=  -0.179709838064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6270: real time      0.6306
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09838064 eV

  energy  without entropy=    -1797.09838064  energy(sigma->0) =    -1797.09838064
 
 d Force =-0.5711152E-02[-0.794E-01, 0.679E-01]  d Energy =-0.5319108E-02-0.392E-03
 d Force = 0.1114426E+01[ 0.731E+00, 0.150E+01]  d Ewald  = 0.1114399E+01 0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.711620    1.172774
  FORCE total and by dimension   20.313041    2.971081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.098381  see above
  kinetic energy EKIN   =        14.733746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364634 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1919: real time      0.1992
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135942.41 KBytes
  max/ min on nodes  :       6979.58       4360.99

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      8.7907: real time      8.8673


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8063: real time      2.8283
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9292: real time      2.9520

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1476020E-01  (-0.2739559E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2317754 magnetization 

  free energy =  -0.179708358780E+04  energy without entropy=  -0.179708358780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2956: real time      0.2977
  RMM-DIIS:  cpu time      1.0249: real time      1.0324
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5007: real time      1.5114

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170238E-02  (-0.2289596E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2320989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.179708575804E+04  energy without entropy=  -0.179708575804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2292: real time      1.2386
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6491

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5787042E-03  (-0.5795322E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2322880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442  0.6442

  free energy =  -0.179708633674E+04  energy without entropy=  -0.179708633674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2304
  RMM-DIIS:  cpu time      0.8665: real time      0.8729
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2322

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3202177E-04  (-0.6082991E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2322880 magnetization 

  free energy =  -0.179708636877E+04  energy without entropy=  -0.179708636877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6246: real time      0.6342
    FORCOR:  cpu time      0.1019: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.08636877 eV

  energy  without entropy=    -1797.08636877  energy(sigma->0) =    -1797.08636877
 
 d Force =-0.1243220E-01[-0.850E-01, 0.601E-01]  d Energy =-0.1201187E-01-0.420E-03
 d Force = 0.8685147E+00[ 0.487E+00, 0.125E+01]  d Ewald  = 0.8684588E+00 0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0842


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.897389    1.182245
  FORCE total and by dimension   20.477076    3.089048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.086369  see above
  kinetic energy EKIN   =        14.721616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364753 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1842: real time      0.2163
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135930.13 KBytes
  max/ min on nodes  :       6979.80       4359.96

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.6656: real time      8.7782


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8408: real time      2.8608
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9651: real time      2.9860

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1671806E-01  (-0.3349922E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2324769 magnetization 

  free energy =  -0.179706961869E+04  energy without entropy=  -0.179706961868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0215: real time      1.0290
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2160474E-02  (-0.2308974E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2322795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.179707177916E+04  energy without entropy=  -0.179707177916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.2227: real time      1.2342
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6346: real time      1.6488

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5357883E-03  (-0.5384203E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2322334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211  0.7211

  free energy =  -0.179707231495E+04  energy without entropy=  -0.179707231495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8807: real time      0.8877
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2450

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2963401E-04  (-0.6694022E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2322334 magnetization 

  free energy =  -0.179707234458E+04  energy without entropy=  -0.179707234458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5811: real time      0.5845
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07234458 eV

  energy  without entropy=    -1797.07234458  energy(sigma->0) =    -1797.07234458
 
 d Force =-0.1449107E-01[-0.859E-01, 0.569E-01]  d Energy =-0.1402418E-01-0.467E-03
 d Force = 0.6307515E+00[ 0.251E+00, 0.101E+01]  d Ewald  = 0.6306797E+00 0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.986534    1.190904
  FORCE total and by dimension   20.627061    3.126904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.072345  see above
  kinetic energy EKIN   =        14.707390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.364955 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1921: real time      0.1993
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.92 KBytes
  max/ min on nodes  :       6981.54       4359.37

    ORTHCH:  cpu time      0.2235: real time      0.2250
     LOOP+:  cpu time      8.6116: real time      8.6844


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7889: real time      2.8103
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9148: real time      2.9371

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1442092E-01  (-0.2435396E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2317134 magnetization 

  free energy =  -0.179705789403E+04  energy without entropy=  -0.179705789403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0831: real time      1.0918
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0647: real time      0.0651
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5330: real time      1.5447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910689E-02  (-0.2072864E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2320142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.179705980472E+04  energy without entropy=  -0.179705980472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0706
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2584: real time      0.2602
  RMM-DIIS:  cpu time      1.3369: real time      1.3468
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7940: real time      1.8129

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5047284E-03  (-0.5111425E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2322585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351  0.7351

  free energy =  -0.179706030945E+04  energy without entropy=  -0.179706030945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2469: real time      0.2485
  RMM-DIIS:  cpu time      0.9119: real time      0.9187
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2929: real time      1.3023

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.1860082E-04  (-0.5880904E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2322585 magnetization 

  free energy =  -0.179706032805E+04  energy without entropy=  -0.179706032805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6073: real time      0.6109
    FORCOR:  cpu time      0.1046: real time      0.1051
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.06032805 eV

  energy  without entropy=    -1797.06032805  energy(sigma->0) =    -1797.06032805
 
 d Force =-0.1247872E-01[-0.831E-01, 0.581E-01]  d Energy =-0.1201653E-01-0.462E-03
 d Force = 0.4021713E+00[ 0.245E-01, 0.780E+00]  d Ewald  = 0.4020820E+00 0.893E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.975576    1.197783
  FORCE total and by dimension   20.746205    3.083593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.060328  see above
  kinetic energy EKIN   =        14.695102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.365226 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   380.012
 mean temperature <T/S>/<1/S>  :   380.012

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1969: real time      0.2107
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135937.38 KBytes
  max/ min on nodes  :       6983.33       4356.86

    ORTHCH:  cpu time      0.2283: real time      0.2297
     LOOP+:  cpu time      8.9223: real time      9.0109


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9119: real time      2.9329
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0379: real time      3.0599

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9730732E-02  (-0.2923553E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2317744 magnetization 

  free energy =  -0.179705057871E+04  energy without entropy=  -0.179705057871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0270: real time      1.0344
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041617E-02  (-0.2190073E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2316873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248

  free energy =  -0.179705262033E+04  energy without entropy=  -0.179705262033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2338
  RMM-DIIS:  cpu time      1.2382: real time      1.2480
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6646

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5140416E-03  (-0.5167869E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2316593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  0.7470  0.7470

  free energy =  -0.179705313437E+04  energy without entropy=  -0.179705313437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.9157: real time      0.9234
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2718: real time      1.2819

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2678666E-04  (-0.6407531E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2316593 magnetization 

  free energy =  -0.179705316116E+04  energy without entropy=  -0.179705316116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5867
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05316116 eV

  energy  without entropy=    -1797.05316116  energy(sigma->0) =    -1797.05316116
 
 d Force =-0.7597838E-02[-0.777E-01, 0.625E-01]  d Energy =-0.7166887E-02-0.431E-03
 d Force = 0.1816748E+00[-0.195E+00, 0.558E+00]  d Ewald  = 0.1815844E+00 0.903E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.865544    1.202613
  FORCE total and by dimension   20.829871    3.043490
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.053161  see above
  kinetic energy EKIN   =        14.687607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.365554 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1918: real time      0.1988
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135930.85 KBytes
  max/ min on nodes  :       6980.76       4353.55

    ORTHCH:  cpu time      0.2225: real time      0.2241
     LOOP+:  cpu time      8.7502: real time      8.8243


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8451: real time      2.8656
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9685: real time      2.9900

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3640403E-02  (-0.3456462E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2305826 magnetization 

  free energy =  -0.179704949397E+04  energy without entropy=  -0.179704949397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.0266: real time      1.0341
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2261182E-02  (-0.2375451E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2307818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.179705175515E+04  energy without entropy=  -0.179705175515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1017: real time      0.1022
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2248: real time      0.2262
  RMM-DIIS:  cpu time      1.2745: real time      1.2934
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7217: real time      1.7432

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5610914E-03  (-0.5546666E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2309595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063  0.7063

  free energy =  -0.179705231624E+04  energy without entropy=  -0.179705231624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      0.8826: real time      0.8895
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2389: real time      1.2484

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.4182812E-04  (-0.6621677E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.2309595 magnetization 

  free energy =  -0.179705235807E+04  energy without entropy=  -0.179705235807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5780: real time      0.5815
    FORCOR:  cpu time      0.1032: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05235807 eV

  energy  without entropy=    -1797.05235807  energy(sigma->0) =    -1797.05235807
 
 d Force =-0.1266482E-02[-0.712E-01, 0.687E-01]  d Energy =-0.8030879E-03-0.463E-03
 d Force =-0.3289356E-01[-0.409E+00, 0.343E+00]  d Ewald  =-0.3298939E-01 0.958E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.662502    1.205277
  FORCE total and by dimension   20.876006    3.099891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.052358  see above
  kinetic energy EKIN   =        14.686350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.366008 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1902: real time      0.1983
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.45 KBytes
  max/ min on nodes  :       6980.65       4352.69

    ORTHCH:  cpu time      0.8854: real time      0.8891
     LOOP+:  cpu time      9.3671: real time      9.4516


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7568: real time      2.7775
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8808: real time      2.9024

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2266547E-02  (-0.4477966E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2293331 magnetization 

  free energy =  -0.179705458279E+04  energy without entropy=  -0.179705458279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.0250: real time      1.0331
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2487989E-02  (-0.2583490E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2296390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.179705707078E+04  energy without entropy=  -0.179705707078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2726: real time      1.2841
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7171

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5781021E-03  (-0.5699019E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2298557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383  0.6383

  free energy =  -0.179705764888E+04  energy without entropy=  -0.179705764888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2663: real time      0.2682
  RMM-DIIS:  cpu time      0.9839: real time      0.9910
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3878: real time      1.3979

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.5266674E-04  (-0.7194883E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2298557 magnetization 

  free energy =  -0.179705770155E+04  energy without entropy=  -0.179705770155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0616
    FORLOC:  cpu time      0.0439: real time      0.0440
    FORNL :  cpu time      0.6426: real time      0.6470
    FORCOR:  cpu time      0.1083: real time      0.1124
    FORHAR:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05770155 eV

  energy  without entropy=    -1797.05770155  energy(sigma->0) =    -1797.05770155
 
 d Force = 0.4892910E-02[-0.654E-01, 0.752E-01]  d Energy = 0.5343476E-02-0.451E-03
 d Force =-0.2441327E+00[-0.621E+00, 0.133E+00]  d Ewald  =-0.2442243E+00 0.916E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0870


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.378523    1.206019
  FORCE total and by dimension   20.888868    3.140126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.057702  see above
  kinetic energy EKIN   =        14.691172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.366529 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1908: real time      0.2227
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135915.70 KBytes
  max/ min on nodes  :       6978.14       4350.82

    ORTHCH:  cpu time      0.2374: real time      0.2388
     LOOP+:  cpu time      8.8563: real time      8.9677


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9367: real time      2.9573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0628: real time      3.0843

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6614527E-02  (-0.3246071E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2277370 magnetization 

  free energy =  -0.179706426341E+04  energy without entropy=  -0.179706426341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0804: real time      1.0920
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4953: real time      1.5095

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2603325E-02  (-0.2692484E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2283373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.5866

  free energy =  -0.179706686673E+04  energy without entropy=  -0.179706686673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.2719: real time      1.2816
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6814: real time      1.6945

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.7042622E-03  (-0.7012270E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2286794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284  0.6284

  free energy =  -0.179706757100E+04  energy without entropy=  -0.179706757100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8764: real time      0.8829
    ORTHCH:  cpu time      0.0564: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2315: real time      1.2408

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4936242E-04  (-0.6977766E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2286794 magnetization 

  free energy =  -0.179706762036E+04  energy without entropy=  -0.179706762036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0379: real time      0.0384
    FORNL :  cpu time      0.5901: real time      0.5936
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.06762036 eV

  energy  without entropy=    -1797.06762036  energy(sigma->0) =    -1797.06762036
 
 d Force = 0.9471415E-02[-0.615E-01, 0.805E-01]  d Energy = 0.9918810E-02-0.447E-03
 d Force =-0.4540955E+00[-0.832E+00,-0.760E-01]  d Ewald  =-0.4541785E+00 0.830E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.246619    1.204931
  FORCE total and by dimension   20.870025    3.161144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.067620  see above
  kinetic energy EKIN   =        14.700504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.367116 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1935: real time      0.2011
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135916.53 KBytes
  max/ min on nodes  :       6979.34       4350.76

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.8238: real time      8.9008


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8707: real time      2.8916
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9930: real time      3.0146

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8617821E-02  (-0.3826913E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2266087 magnetization 

  free energy =  -0.179707618882E+04  energy without entropy=  -0.179707618882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0267: real time      1.0340
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4424: real time      1.4523

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2644886E-02  (-0.2783562E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2270063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.179707883370E+04  energy without entropy=  -0.179707883370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.2669: real time      1.2776
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6940

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.7115701E-03  (-0.7072800E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2273059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7137
  0.7137  0.7137

  free energy =  -0.179707954527E+04  energy without entropy=  -0.179707954527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      0.9208: real time      0.9276
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2796: real time      1.2890

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.4304224E-04  (-0.7663530E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2273059 magnetization 

  free energy =  -0.179707958832E+04  energy without entropy=  -0.179707958832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6446: real time      0.6481
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0495: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07958832 eV

  energy  without entropy=    -1797.07958832  energy(sigma->0) =    -1797.07958832
 
 d Force = 0.1149088E-01[-0.603E-01, 0.833E-01]  d Energy = 0.1196796E-01-0.477E-03
 d Force =-0.6635139E+00[-0.104E+01,-0.284E+00]  d Ewald  =-0.6635951E+00 0.811E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.242885    1.202933
  FORCE total and by dimension   20.835406    3.168561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.079588  see above
  kinetic energy EKIN   =        14.711819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.367769 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1834: real time      0.2175
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135902.33 KBytes
  max/ min on nodes  :       6982.17       4348.39

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.7934: real time      8.8959


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7630: real time      2.7831
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8884: real time      2.9094

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8115857E-02  (-0.3801030E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2250254 magnetization 

  free energy =  -0.179708766113E+04  energy without entropy=  -0.179708766113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0242: real time      1.0319
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2361760E-02  (-0.2462976E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2256213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997

  free energy =  -0.179709002289E+04  energy without entropy=  -0.179709002289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      1.2122: real time      1.2218
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6316

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5892246E-03  (-0.5873318E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2259873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152  0.7152

  free energy =  -0.179709061212E+04  energy without entropy=  -0.179709061212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.9023: real time      0.9095
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2576: real time      1.2673

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.4396278E-04  (-0.7146044E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.2259873 magnetization 

  free energy =  -0.179709065608E+04  energy without entropy=  -0.179709065608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5789: real time      0.5823
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09065608 eV

  energy  without entropy=    -1797.09065608  energy(sigma->0) =    -1797.09065608
 
 d Force = 0.1055971E-01[-0.620E-01, 0.831E-01]  d Energy = 0.1106776E-01-0.508E-03
 d Force =-0.8711745E+00[-0.125E+01,-0.490E+00]  d Ewald  =-0.8712489E+00 0.744E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.230815    1.200351
  FORCE total and by dimension   20.790690    3.160532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.090656  see above
  kinetic energy EKIN   =        14.722191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.368465 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1918: real time      0.1985
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135922.21 KBytes
  max/ min on nodes  :       6983.09       4349.76

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5423: real time      8.6130


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8343: real time      2.8565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0497
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9573: real time      2.9805

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4125335E-02  (-0.3481144E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.2237782 magnetization 

  free energy =  -0.179709473745E+04  energy without entropy=  -0.179709473745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0882
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0353: real time      1.0433
    ORTHCH:  cpu time      0.0760: real time      0.0763
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4878: real time      1.5048

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2194062E-02  (-0.2288591E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.2241628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.179709693151E+04  energy without entropy=  -0.179709693151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.2122: real time      1.2222
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6358

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5198421E-03  (-0.5197364E-03)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.2244388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695  0.6695

  free energy =  -0.179709745135E+04  energy without entropy=  -0.179709745135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2279
  RMM-DIIS:  cpu time      0.9114: real time      0.9254
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2654: real time      1.2818

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.4375500E-04  (-0.6681888E-04)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.2244388 magnetization 

  free energy =  -0.179709749511E+04  energy without entropy=  -0.179709749511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5805: real time      0.5845
    FORCOR:  cpu time      0.1033: real time      0.1038
    FORHAR:  cpu time      0.0505: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09749511 eV

  energy  without entropy=    -1797.09749511  energy(sigma->0) =    -1797.09749511
 
 d Force = 0.6397828E-02[-0.671E-01, 0.799E-01]  d Energy = 0.6839031E-02-0.441E-03
 d Force =-0.1074036E+01[-0.146E+01,-0.693E+00]  d Ewald  =-0.1074113E+01 0.772E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.207071    1.197715
  FORCE total and by dimension   20.745039    3.135815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.097495  see above
  kinetic energy EKIN   =        14.728417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.369079 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1854: real time      0.2311
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135918.73 KBytes
  max/ min on nodes  :       6981.65       4349.27

    ORTHCH:  cpu time      0.2247: real time      0.2263
     LOOP+:  cpu time      8.6718: real time      8.8006


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0922
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7848: real time      2.8080
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9426: real time      2.9668

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2998202E-02  (-0.3194050E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2221039 magnetization 

  free energy =  -0.179709445315E+04  energy without entropy=  -0.179709445315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      1.0518: real time      1.0599
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4600: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2128240E-02  (-0.2205367E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2227135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  0.5930

  free energy =  -0.179709658139E+04  energy without entropy=  -0.179709658139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2319
  RMM-DIIS:  cpu time      1.3067: real time      1.3186
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0660: real time      0.0664
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7393: real time      1.7547

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5101170E-03  (-0.5106660E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2231118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315  0.6315

  free energy =  -0.179709709151E+04  energy without entropy=  -0.179709709151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0656
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2699: real time      0.2722
  RMM-DIIS:  cpu time      1.0085: real time      1.0178
    ORTHCH:  cpu time      0.0624: real time      0.0632
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4217: real time      1.4350

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3996695E-04  (-0.5903240E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.2231118 magnetization 

  free energy =  -0.179709713148E+04  energy without entropy=  -0.179709713148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0667: real time      0.0672
    FORLOC:  cpu time      0.0477: real time      0.0479
    FORNL :  cpu time      0.6992: real time      0.7045
    FORCOR:  cpu time      0.1192: real time      0.1198
    FORHAR:  cpu time      0.0692: real time      0.0695
    MIXING:  cpu time      0.0089: real time      0.0090
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09713148 eV

  energy  without entropy=    -1797.09713148  energy(sigma->0) =    -1797.09713148
 
 d Force =-0.7947327E-03[-0.750E-01, 0.734E-01]  d Energy =-0.3636330E-03-0.431E-03
 d Force =-0.1266889E+01[-0.165E+01,-0.887E+00]  d Ewald  =-0.1266956E+01 0.664E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.175010    1.195696
  FORCE total and by dimension   20.710054    3.097804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.097131  see above
  kinetic energy EKIN   =        14.727494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.369638 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.2136: real time      0.2211
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135921.06 KBytes
  max/ min on nodes  :       6981.22       4348.55

    ORTHCH:  cpu time      0.2533: real time      0.2550
     LOOP+:  cpu time      9.1645: real time      9.2495


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.2616: real time      3.2931
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0660: real time      0.0664
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4117: real time      3.4443

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1305785E-01  (-0.4000344E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.2209094 magnetization 

  free energy =  -0.179708403366E+04  energy without entropy=  -0.179708403366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0915
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2710: real time      0.2734
  RMM-DIIS:  cpu time      1.1677: real time      1.1786
    ORTHCH:  cpu time      0.0643: real time      0.0647
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0648: real time      0.0652
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6755: real time      1.6903

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2566555E-02  (-0.2682980E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.2213866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.179708660022E+04  energy without entropy=  -0.179708660022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0640
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2703: real time      0.2726
  RMM-DIIS:  cpu time      1.3924: real time      1.4060
    ORTHCH:  cpu time      0.0670: real time      0.0674
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0637: real time      0.0644
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8725: real time      1.8906

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6477628E-03  (-0.6460809E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.2217473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887  0.6887

  free energy =  -0.179708724798E+04  energy without entropy=  -0.179708724798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0666
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2711: real time      0.2739
  RMM-DIIS:  cpu time      1.0163: real time      1.0261
    ORTHCH:  cpu time      0.0642: real time      0.0646
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4453

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.4463223E-04  (-0.7090490E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.2217473 magnetization 

  free energy =  -0.179708729261E+04  energy without entropy=  -0.179708729261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0653: real time      0.0658
    FORLOC:  cpu time      0.0464: real time      0.0468
    FORNL :  cpu time      0.6921: real time      0.6974
    FORCOR:  cpu time      0.1179: real time      0.1188
    FORHAR:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.08729261 eV

  energy  without entropy=    -1797.08729261  energy(sigma->0) =    -1797.08729261
 
 d Force =-0.1026478E-01[-0.850E-01, 0.645E-01]  d Energy =-0.9838862E-02-0.426E-03
 d Force =-0.1442497E+01[-0.182E+01,-0.107E+01]  d Ewald  =-0.1442552E+01 0.555E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.136311    1.194640
  FORCE total and by dimension   20.691780    3.048914
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.087293  see above
  kinetic energy EKIN   =        14.717162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.370131 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2061: real time      0.2590
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135925.95 KBytes
  max/ min on nodes  :       6979.88       4345.15

    ORTHCH:  cpu time      0.2612: real time      0.2631
     LOOP+:  cpu time      9.9582: real time     10.1046


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0641
    SETDIJ:  cpu time      0.0134: real time      0.0138
     EDDAV:  cpu time      3.1373: real time      3.1623
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0727: real time      0.0781
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      3.2934: real time      3.3249

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2371553E-01  (-0.4526065E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2196781 magnetization 

  free energy =  -0.179706353245E+04  energy without entropy=  -0.179706353245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0927
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.3302: real time      0.3321
  RMM-DIIS:  cpu time      1.0635: real time      1.0727
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6318

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2511019E-02  (-0.2607353E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2203457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.6183

  free energy =  -0.179706604347E+04  energy without entropy=  -0.179706604347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.2769: real time      1.2864
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6928: real time      1.7052

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6058284E-03  (-0.6021108E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2206881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714  0.6714

  free energy =  -0.179706664930E+04  energy without entropy=  -0.179706664930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2375: real time      0.2394
  RMM-DIIS:  cpu time      1.0039: real time      1.0135
    ORTHCH:  cpu time      0.0638: real time      0.0643
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3762: real time      1.3890

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.4910374E-04  (-0.7087757E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2206881 magnetization 

  free energy =  -0.179706669840E+04  energy without entropy=  -0.179706669840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0652: real time      0.0659
    FORLOC:  cpu time      0.0467: real time      0.0469
    FORNL :  cpu time      0.6935: real time      0.6990
    FORCOR:  cpu time      0.1666: real time      0.1676
    FORHAR:  cpu time      0.0597: real time      0.0602
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.06669840 eV

  energy  without entropy=    -1797.06669840  energy(sigma->0) =    -1797.06669840
 
 d Force =-0.2110268E-01[-0.961E-01, 0.539E-01]  d Energy =-0.2059421E-01-0.508E-03
 d Force =-0.1592436E+01[-0.197E+01,-0.122E+01]  d Ewald  =-0.1592475E+01 0.390E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1035: real time      0.1075


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.089329    1.194955
  FORCE total and by dimension   20.697234    2.988074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.066698  see above
  kinetic energy EKIN   =        14.696071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.370628 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   380.524
 mean temperature <T/S>/<1/S>  :   380.524

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2205: real time      0.2343
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135929.55 KBytes
  max/ min on nodes  :       6978.50       4345.32

    ORTHCH:  cpu time      0.2604: real time      0.2623
     LOOP+:  cpu time      9.6322: real time      9.7336


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0643
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      3.0507: real time      3.0731
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1865: real time      3.2101

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3484556E-01  (-0.4773273E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2198856 magnetization 

  free energy =  -0.179703180374E+04  energy without entropy=  -0.179703180374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0616
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2435: real time      0.2455
  RMM-DIIS:  cpu time      1.0649: real time      1.0723
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4945: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2540129E-02  (-0.2646365E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2196373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.179703434387E+04  energy without entropy=  -0.179703434387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2355: real time      0.2369
  RMM-DIIS:  cpu time      1.2832: real time      1.3004
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7015: real time      1.7212

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.6047756E-03  (-0.6017651E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2196463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670  0.6670

  free energy =  -0.179703494865E+04  energy without entropy=  -0.179703494865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.8922: real time      0.8987
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2534: real time      1.2620

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.5089174E-04  (-0.7641370E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2196463 magnetization 

  free energy =  -0.179703499954E+04  energy without entropy=  -0.179703499954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5845: real time      0.5878
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.03499954 eV

  energy  without entropy=    -1797.03499954  energy(sigma->0) =    -1797.03499954
 
 d Force =-0.3214264E-01[-0.107E+00, 0.429E-01]  d Energy =-0.3169887E-01-0.444E-03
 d Force =-0.1707309E+01[-0.207E+01,-0.134E+01]  d Ewald  =-0.1707341E+01 0.320E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.037215    1.196801
  FORCE total and by dimension   20.729202    2.918791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.035000  see above
  kinetic energy EKIN   =        14.664023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.370976 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1914: real time      0.1993
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135947.53 KBytes
  max/ min on nodes  :       6976.20       4349.51

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.9849: real time      9.0672


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8242: real time      2.8453
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9485: real time      2.9703

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4460336E-01  (-0.3811632E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2181730 magnetization 

  free energy =  -0.179699034529E+04  energy without entropy=  -0.179699034529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3139: real time      0.3157
  RMM-DIIS:  cpu time      1.0264: real time      1.0336
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5225: real time      1.5325

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2387117E-02  (-0.2482424E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2187022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5545
  0.5545

  free energy =  -0.179699273241E+04  energy without entropy=  -0.179699273241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2329: real time      0.2347
  RMM-DIIS:  cpu time      1.2236: real time      1.2326
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6490

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6131813E-03  (-0.6139784E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2191265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  0.6650  0.6650

  free energy =  -0.179699334559E+04  energy without entropy=  -0.179699334559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.8792: real time      0.8857
    ORTHCH:  cpu time      0.0549: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2460

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.3980224E-04  (-0.6780324E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2191265 magnetization 

  free energy =  -0.179699338539E+04  energy without entropy=  -0.179699338539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5794: real time      0.5825
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99338539 eV

  energy  without entropy=    -1796.99338539  energy(sigma->0) =    -1796.99338539
 
 d Force =-0.4211331E-01[-0.117E+00, 0.326E-01]  d Energy =-0.4161415E-01-0.499E-03
 d Force =-0.1777812E+01[-0.214E+01,-0.142E+01]  d Ewald  =-0.1777829E+01 0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0751


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.111179    1.200171
  FORCE total and by dimension   20.787567    2.841479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.993385  see above
  kinetic energy EKIN   =        14.622089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.371297 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1908: real time      0.1980
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135955.51 KBytes
  max/ min on nodes  :       6975.16       4348.36

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6821: real time      8.7531


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7110: real time      2.7293
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8334: real time      2.8525

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5205642E-01  (-0.3676383E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2186135 magnetization 

  free energy =  -0.179694128917E+04  energy without entropy=  -0.179694128917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0208: real time      1.0283
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2331138E-02  (-0.2453419E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2182649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5986
  0.5986

  free energy =  -0.179694362031E+04  energy without entropy=  -0.179694362031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2575: real time      1.2664
    ORTHCH:  cpu time      0.0620: real time      0.0623
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6752: real time      1.6865

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5769626E-03  (-0.5754947E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2182621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230  0.7230

  free energy =  -0.179694419727E+04  energy without entropy=  -0.179694419727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0781
    SETDIJ:  cpu time      0.0159: real time      0.0160
    EDDIAG:  cpu time      0.2356: real time      0.2373
  RMM-DIIS:  cpu time      0.9613: real time      0.9693
    ORTHCH:  cpu time      0.0630: real time      0.0633
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3540: real time      1.3646

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.3784346E-04  (-0.7171104E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.2182621 magnetization 

  free energy =  -0.179694423511E+04  energy without entropy=  -0.179694423511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0629
    FORLOC:  cpu time      0.0455: real time      0.0458
    FORNL :  cpu time      0.6724: real time      0.6762
    FORCOR:  cpu time      0.1149: real time      0.1153
    FORHAR:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.94423511 eV

  energy  without entropy=    -1796.94423511  energy(sigma->0) =    -1796.94423511
 
 d Force =-0.4968122E-01[-0.124E+00, 0.244E-01]  d Energy =-0.4915027E-01-0.531E-03
 d Force =-0.1795534E+01[-0.214E+01,-0.145E+01]  d Ewald  =-0.1795540E+01 0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0826


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.172331    1.204730
  FORCE total and by dimension   20.866536    2.754651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.944235  see above
  kinetic energy EKIN   =        14.572656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.371579 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2050: real time      0.2123
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135968.73 KBytes
  max/ min on nodes  :       6975.61       4350.01

    ORTHCH:  cpu time      0.2834: real time      0.2850
     LOOP+:  cpu time      8.8530: real time      8.9459


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.9992: real time      3.0200
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1272: real time      3.1489

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5553581E-01  (-0.2740398E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2175771 magnetization 

  free energy =  -0.179688866146E+04  energy without entropy=  -0.179688866146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0461: real time      1.0556
    ORTHCH:  cpu time      0.0739: real time      0.0743
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4905

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887019E-02  (-0.1977594E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2177057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

  free energy =  -0.179689054848E+04  energy without entropy=  -0.179689054848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      2.5797: real time      2.5924
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9925: real time      3.0076

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4387707E-03  (-0.4400355E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2178663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.179689098725E+04  energy without entropy=  -0.179689098725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.9815: real time      0.9885
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3385: real time      1.3481

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3412605E-04  (-0.5682190E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.2178663 magnetization 

  free energy =  -0.179689102138E+04  energy without entropy=  -0.179689102138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5925: real time      0.5959
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.89102138 eV

  energy  without entropy=    -1796.89102138  energy(sigma->0) =    -1796.89102138
 
 d Force =-0.5367627E-01[-0.127E+00, 0.195E-01]  d Energy =-0.5321374E-01-0.463E-03
 d Force =-0.1753828E+01[-0.209E+01,-0.142E+01]  d Ewald  =-0.1753822E+01-0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0943


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.220273    1.210113
  FORCE total and by dimension   20.959772    2.909261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.891021  see above
  kinetic energy EKIN   =        14.519280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.371741 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1844: real time      0.2150
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135970.71 KBytes
  max/ min on nodes  :       6973.59       4348.19

    ORTHCH:  cpu time      0.2254: real time      0.2266
     LOOP+:  cpu time     10.2872: real time     10.4055


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9256: real time      2.9469
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0539: real time      3.0763

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5504389E-01  (-0.2470052E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2176896 magnetization 

  free energy =  -0.179683594336E+04  energy without entropy=  -0.179683594336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2422: real time      0.2438
  RMM-DIIS:  cpu time      1.0523: real time      1.0597
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4923

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784499E-02  (-0.1874917E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2172993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665

  free energy =  -0.179683772786E+04  energy without entropy=  -0.179683772786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.2659: real time      1.2747
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6834: real time      1.6948

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4118007E-03  (-0.4156742E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2172975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661  0.6661

  free energy =  -0.179683813966E+04  energy without entropy=  -0.179683813966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8538: real time      0.8599
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2241

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2995592E-04  (-0.5077643E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2172975 magnetization 

  free energy =  -0.179683816961E+04  energy without entropy=  -0.179683816961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5882: real time      0.5915
    FORCOR:  cpu time      0.1023: real time      0.1028
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83816961 eV

  energy  without entropy=    -1796.83816961  energy(sigma->0) =    -1796.83816961
 
 d Force =-0.5331988E-01[-0.125E+00, 0.188E-01]  d Energy =-0.5285176E-01-0.468E-03
 d Force =-0.1648607E+01[-0.197E+01,-0.133E+01]  d Ewald  =-0.1648584E+01-0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.488972    1.215964
  FORCE total and by dimension   21.061114    3.058608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.838170  see above
  kinetic energy EKIN   =        14.466287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.371883 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1936: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135969.89 KBytes
  max/ min on nodes  :       6971.59       4346.78

    ORTHCH:  cpu time      0.2272: real time      0.2285
     LOOP+:  cpu time      8.8113: real time      8.8815


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7333: real time      2.7522
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8589: real time      2.8786

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5033931E-01  (-0.2671497E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2168533 magnetization 

  free energy =  -0.179678780035E+04  energy without entropy=  -0.179678780035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0293: real time      1.0364
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4448: real time      1.4545

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2094694E-02  (-0.2189621E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2169392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.179678989504E+04  energy without entropy=  -0.179678989504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.2211: real time      1.2299
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6320: real time      1.6432

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5374578E-03  (-0.5389139E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2170330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475  0.6475

  free energy =  -0.179679043250E+04  energy without entropy=  -0.179679043250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2325: real time      0.2341
  RMM-DIIS:  cpu time      0.8918: real time      0.8981
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2520: real time      1.2607

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3748938E-04  (-0.5831519E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2170330 magnetization 

  free energy =  -0.179679046999E+04  energy without entropy=  -0.179679046999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6072: real time      0.6106
    FORCOR:  cpu time      0.1029: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.79046999 eV

  energy  without entropy=    -1796.79046999  energy(sigma->0) =    -1796.79046999
 
 d Force =-0.4816641E-01[-0.119E+00, 0.228E-01]  d Energy =-0.4769963E-01-0.467E-03
 d Force =-0.1479166E+01[-0.179E+01,-0.117E+01]  d Ewald  =-0.1479118E+01-0.479E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0846


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.714570    1.221360
  FORCE total and by dimension   21.154573    3.163219
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.790470  see above
  kinetic energy EKIN   =        14.418442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.372028 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1827: real time      0.2266
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135968.80 KBytes
  max/ min on nodes  :       6969.88       4346.41

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.5488: real time      8.6609


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8134: real time      2.8330
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9382: real time      2.9586

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4054138E-01  (-0.3226328E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2166850 magnetization 

  free energy =  -0.179674989112E+04  energy without entropy=  -0.179674989112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2552: real time      0.2572
  RMM-DIIS:  cpu time      1.1196: real time      1.1275
    ORTHCH:  cpu time      0.1010: real time      0.1015
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0786: real time      0.0791
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2120763E-02  (-0.2223825E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2163919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  0.6065

  free energy =  -0.179675201188E+04  energy without entropy=  -0.179675201188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2664: real time      0.2682
  RMM-DIIS:  cpu time      1.2578: real time      1.2764
    ORTHCH:  cpu time      0.0931: real time      0.0936
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7469: real time      1.7688

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5342076E-03  (-0.5363504E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2163971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312  0.6312

  free energy =  -0.179675254609E+04  energy without entropy=  -0.179675254609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2534: real time      0.2550
  RMM-DIIS:  cpu time      0.8842: real time      0.8909
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2675: real time      1.2768

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3221332E-04  (-0.5980444E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2163971 magnetization 

  free energy =  -0.179675257830E+04  energy without entropy=  -0.179675257830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5943: real time      0.5977
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75257830 eV

  energy  without entropy=    -1796.75257830  energy(sigma->0) =    -1796.75257830
 
 d Force =-0.3835287E-01[-0.108E+00, 0.317E-01]  d Energy =-0.3789168E-01-0.461E-03
 d Force =-0.1248157E+01[-0.155E+01,-0.949E+00]  d Ewald  =-0.1248101E+01-0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.876858    1.225591
  FORCE total and by dimension   21.227860    3.243039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.752578  see above
  kinetic energy EKIN   =        14.380368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.372210 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1854: real time      0.2365
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.34 KBytes
  max/ min on nodes  :       6968.45       4345.51

    ORTHCH:  cpu time      0.2362: real time      0.2375
     LOOP+:  cpu time      8.9517: real time      9.0845


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7796: real time      2.8000
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9039: real time      2.9251

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2663354E-01  (-0.3242539E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2152577 magnetization 

  free energy =  -0.179672591255E+04  energy without entropy=  -0.179672591255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0268: real time      1.0343
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940124E-02  (-0.2077269E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2157066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.179672785268E+04  energy without entropy=  -0.179672785268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.2092: real time      1.2189
    ORTHCH:  cpu time      0.0667: real time      0.0673
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0768: real time      0.0775
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6549: real time      1.6680

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4902257E-03  (-0.4968989E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2161092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7219
  0.7219  0.7219

  free energy =  -0.179672834290E+04  energy without entropy=  -0.179672834290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0652
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.8852: real time      0.8923
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2470: real time      1.2565

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1937421E-04  (-0.6126585E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2161092 magnetization 

  free energy =  -0.179672836228E+04  energy without entropy=  -0.179672836228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.5788: real time      0.5870
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72836228 eV

  energy  without entropy=    -1796.72836228  energy(sigma->0) =    -1796.72836228
 
 d Force =-0.2464802E-01[-0.939E-01, 0.446E-01]  d Energy =-0.2421603E-01-0.432E-03
 d Force =-0.9618529E+00[-0.125E+01,-0.672E+00]  d Ewald  =-0.9617723E+00-0.806E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.961102    1.228090
  FORCE total and by dimension   21.271145    3.407564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.728362  see above
  kinetic energy EKIN   =        14.355929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.372433 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2159: real time      0.2544
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135973.49 KBytes
  max/ min on nodes  :       6968.59       4346.12

    ORTHCH:  cpu time      0.2371: real time      0.2384
     LOOP+:  cpu time      8.6239: real time      8.7432


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7224: real time      2.7417
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8453: real time      2.8655

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1006656E-01  (-0.2722056E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2154793 magnetization 

  free energy =  -0.179671827634E+04  energy without entropy=  -0.179671827634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2276: real time      0.2293
  RMM-DIIS:  cpu time      1.1129: real time      1.1220
    ORTHCH:  cpu time      0.0597: real time      0.0602
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5386: real time      1.5509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1848112E-02  (-0.2012995E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2153028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176

  free energy =  -0.179672012446E+04  energy without entropy=  -0.179672012446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2586: real time      0.2603
  RMM-DIIS:  cpu time      1.3136: real time      1.3226
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7689: real time      1.7810

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4758827E-03  (-0.4827009E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2153589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  0.7697  0.7697

  free energy =  -0.179672060034E+04  energy without entropy=  -0.179672060034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2426: real time      0.2441
  RMM-DIIS:  cpu time      0.9495: real time      0.9562
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3252: real time      1.3343

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.1167891E-04  (-0.5868579E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.2153589 magnetization 

  free energy =  -0.179672061202E+04  energy without entropy=  -0.179672061202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0559
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.6014: real time      0.6047
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72061202 eV

  energy  without entropy=    -1796.72061202  energy(sigma->0) =    -1796.72061202
 
 d Force =-0.8115266E-02[-0.770E-01, 0.608E-01]  d Energy =-0.7750259E-02-0.365E-03
 d Force =-0.6299515E+00[-0.912E+00,-0.348E+00]  d Ewald  =-0.6298544E+00-0.971E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.956665    1.228486
  FORCE total and by dimension   21.278002    3.506834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.720612  see above
  kinetic energy EKIN   =        14.347933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.372679 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1965: real time      0.2035
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135973.72 KBytes
  max/ min on nodes  :       6966.68       4345.38

    ORTHCH:  cpu time      0.2295: real time      0.2309
     LOOP+:  cpu time      8.8622: real time      8.9334


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7763: real time      2.7958
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9020: real time      2.9225

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7850544E-02  (-0.2073315E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2138148 magnetization 

  free energy =  -0.179672845088E+04  energy without entropy=  -0.179672845088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.0327: real time      1.0406
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4492: real time      1.4595

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1749488E-02  (-0.1883519E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2143498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179673020037E+04  energy without entropy=  -0.179673020037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0812
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2442: real time      1.2529
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6881

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4762149E-03  (-0.4811405E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2147387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.179673067659E+04  energy without entropy=  -0.179673067659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8829: real time      0.8889
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2410: real time      1.2492

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1795592E-04  (-0.5309740E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.2147387 magnetization 

  free energy =  -0.179673069454E+04  energy without entropy=  -0.179673069454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6268: real time      0.6307
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73069454 eV

  energy  without entropy=    -1796.73069454  energy(sigma->0) =    -1796.73069454
 
 d Force = 0.9684612E-02[-0.593E-01, 0.787E-01]  d Energy = 0.1008252E-01-0.398E-03
 d Force =-0.2644571E+00[-0.542E+00, 0.127E-01]  d Ewald  =-0.2643542E+00-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.887362    1.226742
  FORCE total and by dimension   21.247789    3.535855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.730695  see above
  kinetic energy EKIN   =        14.357639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.373055 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   374.407
 mean temperature <T/S>/<1/S>  :   374.407

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1966: real time      0.2111
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135976.01 KBytes
  max/ min on nodes  :       6963.06       4346.59

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6566: real time      8.7396


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8185: real time      2.8370
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9432: real time      2.9624

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2554600E-01  (-0.2268690E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2137361 magnetization 

  free energy =  -0.179675622259E+04  energy without entropy=  -0.179675622259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2324
  RMM-DIIS:  cpu time      1.0313: real time      1.0382
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4522

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680676E-02  (-0.1795810E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2136918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.179675790326E+04  energy without entropy=  -0.179675790326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2303
  RMM-DIIS:  cpu time      1.2487: real time      1.2570
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6576: real time      1.6689

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4205489E-03  (-0.4217772E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2137581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803  0.6803

  free energy =  -0.179675832381E+04  energy without entropy=  -0.179675832381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8509: real time      0.8568
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2074: real time      1.2155

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2484446E-04  (-0.5065557E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2137581 magnetization 

  free energy =  -0.179675834866E+04  energy without entropy=  -0.179675834866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5830: real time      0.5860
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.75834866 eV

  energy  without entropy=    -1796.75834866  energy(sigma->0) =    -1796.75834866
 
 d Force = 0.2718206E-01[-0.422E-01, 0.965E-01]  d Energy = 0.2765411E-01-0.472E-03
 d Force = 0.1208836E+00[-0.154E+00, 0.396E+00]  d Ewald  = 0.1209911E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.810666    1.222976
  FORCE total and by dimension   21.182560    3.501335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.758349  see above
  kinetic energy EKIN   =        14.384747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.373602 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1919: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135969.18 KBytes
  max/ min on nodes  :       6961.20       4347.20

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.5954: real time      8.6620


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8402: real time      2.8603
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9633: real time      2.9843

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4114109E-01  (-0.2236699E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2119609 magnetization 

  free energy =  -0.179679946490E+04  energy without entropy=  -0.179679946490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2414: real time      0.2428
  RMM-DIIS:  cpu time      1.0584: real time      1.0653
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4810: real time      1.4904

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1761377E-02  (-0.1874310E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2126609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.179680122628E+04  energy without entropy=  -0.179680122628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2320
  RMM-DIIS:  cpu time      1.2152: real time      1.2234
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6250: real time      1.6357

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4550742E-03  (-0.4610221E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2131470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233  0.6233

  free energy =  -0.179680168135E+04  energy without entropy=  -0.179680168135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8447: real time      0.8506
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2359

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2733762E-04  (-0.4984854E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2131470 magnetization 

  free energy =  -0.179680170869E+04  energy without entropy=  -0.179680170869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5849
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.80170869 eV

  energy  without entropy=    -1796.80170869  energy(sigma->0) =    -1796.80170869
 
 d Force = 0.4293190E-01[-0.272E-01, 0.113E+00]  d Energy = 0.4336003E-01-0.428E-03
 d Force = 0.5115040E+00[ 0.236E+00, 0.787E+00]  d Ewald  = 0.5116014E+00-0.974E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.667869    1.217713
  FORCE total and by dimension   21.091414    3.408920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.801709  see above
  kinetic energy EKIN   =        14.427522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.374186 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1865: real time      0.2203
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135973.55 KBytes
  max/ min on nodes  :       6957.30       4349.20

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6389: real time      8.7372


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7048: real time      2.7227
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8280: real time      2.8469

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5377946E-01  (-0.2851538E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2110601 magnetization 

  free energy =  -0.179685546082E+04  energy without entropy=  -0.179685546081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0226: real time      1.0294
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1870223E-02  (-0.1990309E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2116717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.179685733104E+04  energy without entropy=  -0.179685733104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.2203: real time      1.2289
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0675: real time      0.0677
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6487: real time      1.6600

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4404421E-03  (-0.4486242E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2121123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443  0.6443

  free energy =  -0.179685777148E+04  energy without entropy=  -0.179685777148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0695
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2592: real time      0.2608
  RMM-DIIS:  cpu time      0.8830: real time      0.8891
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2802: real time      1.2887

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2279671E-04  (-0.5407041E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2121123 magnetization 

  free energy =  -0.179685779428E+04  energy without entropy=  -0.179685779428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0387
    FORNL :  cpu time      0.5825: real time      0.5855
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.85779428 eV

  energy  without entropy=    -1796.85779428  energy(sigma->0) =    -1796.85779428
 
 d Force = 0.5572805E-01[-0.153E-01, 0.127E+00]  d Energy = 0.5608559E-01-0.358E-03
 d Force = 0.8935030E+00[ 0.614E+00, 0.117E+01]  d Ewald  = 0.8935955E+00-0.925E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.606769    1.211425
  FORCE total and by dimension   20.982498    3.398604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.857794  see above
  kinetic energy EKIN   =        14.483031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.374763 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1917: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135965.29 KBytes
  max/ min on nodes  :       6956.55       4349.09

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5385: real time      8.6035


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0120
     EDDAV:  cpu time      2.9684: real time      2.9893
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0951: real time      3.1170

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6255442E-01  (-0.2371334E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2089260 magnetization 

  free energy =  -0.179692032590E+04  energy without entropy=  -0.179692032590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2303: real time      0.2316
  RMM-DIIS:  cpu time      1.0278: real time      1.0349
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889707E-02  (-0.2061230E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2106479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.179692221561E+04  energy without entropy=  -0.179692221560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3069: real time      0.3085
  RMM-DIIS:  cpu time      1.2200: real time      1.2284
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7082: real time      1.7194

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4796860E-03  (-0.4926851E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2115742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292  0.7292

  free energy =  -0.179692269529E+04  energy without entropy=  -0.179692269529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.9092: real time      0.9165
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2668: real time      1.2763

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1040859E-04  (-0.5987681E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2115742 magnetization 

  free energy =  -0.179692270570E+04  energy without entropy=  -0.179692270570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5843
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.92270570 eV

  energy  without entropy=    -1796.92270570  energy(sigma->0) =    -1796.92270570
 
 d Force = 0.6454813E-01[-0.780E-02, 0.137E+00]  d Energy = 0.6491142E-01-0.363E-03
 d Force = 0.1253747E+01[ 0.969E+00, 0.154E+01]  d Ewald  = 0.1253813E+01-0.662E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.693680    1.204756
  FORCE total and by dimension   20.866984    3.427235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.922706  see above
  kinetic energy EKIN   =        14.547320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.375386 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1919: real time      0.1993
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135962.58 KBytes
  max/ min on nodes  :       6955.05       4348.66

    ORTHCH:  cpu time      0.2250: real time      0.2265
     LOOP+:  cpu time      8.8711: real time      8.9632


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.1600: real time      3.1825
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2905: real time      3.3139

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6667107E-01  (-0.2824694E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2091920 magnetization 

  free energy =  -0.179698936636E+04  energy without entropy=  -0.179698936635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2449: real time      0.2464
  RMM-DIIS:  cpu time      1.1136: real time      1.1215
    ORTHCH:  cpu time      0.0615: real time      0.0618
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5507: real time      1.5612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2009750E-02  (-0.2207117E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2102147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.179699137611E+04  energy without entropy=  -0.179699137610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2382: real time      0.2397
  RMM-DIIS:  cpu time      1.2394: real time      1.2483
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6628: real time      1.6744

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5025040E-03  (-0.5136462E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2108083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.7587  0.7587

  free energy =  -0.179699187861E+04  energy without entropy=  -0.179699187861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.9561: real time      0.9628
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3184: real time      1.3274

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.8872143E-05  (-0.6457443E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2108083 magnetization 

  free energy =  -0.179699188748E+04  energy without entropy=  -0.179699188748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5907: real time      0.5940
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99188748 eV

  energy  without entropy=    -1796.99188748  energy(sigma->0) =    -1796.99188748
 
 d Force = 0.6884742E-01[-0.464E-02, 0.142E+00]  d Energy = 0.6918178E-01-0.334E-03
 d Force = 0.1580878E+01[ 0.129E+01, 0.187E+01]  d Ewald  = 0.1580916E+01-0.387E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.742627    1.198204
  FORCE total and by dimension   20.753501    3.418038
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.991887  see above
  kinetic energy EKIN   =        14.615887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.376001 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1926: real time      0.1999
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135954.17 KBytes
  max/ min on nodes  :       6957.02       4350.18

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      9.1792: real time      9.2516


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7719: real time      2.7914
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8953: real time      2.9157

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6623408E-01  (-0.3232291E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2081250 magnetization 

  free energy =  -0.179705811269E+04  energy without entropy=  -0.179705811269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0249: real time      1.0321
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4495

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2071136E-02  (-0.2243694E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2096709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.179706018383E+04  energy without entropy=  -0.179706018382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2226: real time      1.2313
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6332: real time      1.6443

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5284224E-03  (-0.5361032E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2105740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.179706071225E+04  energy without entropy=  -0.179706071224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.9063: real time      0.9129
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2665: real time      1.2753

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.1704867E-04  (-0.6536343E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.2105740 magnetization 

  free energy =  -0.179706072930E+04  energy without entropy=  -0.179706072929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5800: real time      0.5868
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.06072930 eV

  energy  without entropy=    -1797.06072929  energy(sigma->0) =    -1797.06072930
 
 d Force = 0.6856833E-01[-0.612E-02, 0.143E+00]  d Energy = 0.6884181E-01-0.273E-03
 d Force = 0.1865299E+01[ 0.157E+01, 0.217E+01]  d Ewald  = 0.1865316E+01-0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.741214    1.192480
  FORCE total and by dimension   20.654362    3.366094
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.060729  see above
  kinetic energy EKIN   =        14.684181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.376549 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1853: real time      0.2464
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135949.17 KBytes
  max/ min on nodes  :       6955.83       4352.16

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5688: real time      8.6944


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7489: real time      2.7676
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8741: real time      2.8937

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6174119E-01  (-0.2958859E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2086090 magnetization 

  free energy =  -0.179712245344E+04  energy without entropy=  -0.179712245343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0963: real time      0.1017
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2427: real time      0.2442
  RMM-DIIS:  cpu time      1.1918: real time      1.2167
    ORTHCH:  cpu time      0.0801: real time      0.0806
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6848: real time      1.7174

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1953223E-02  (-0.2117750E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2095627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.179712440666E+04  energy without entropy=  -0.179712440665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0670
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3139: real time      0.3193
  RMM-DIIS:  cpu time      1.2616: real time      1.2706
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0703: real time      0.0706
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7824: real time      1.7990

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4905879E-03  (-0.4950021E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2101940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210  0.7210

  free energy =  -0.179712489725E+04  energy without entropy=  -0.179712489724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2286: real time      0.2299
  RMM-DIIS:  cpu time      0.9561: real time      0.9626
    ORTHCH:  cpu time      0.0759: real time      0.0762
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3314: real time      1.3401

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2279393E-04  (-0.6327650E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2101940 magnetization 

  free energy =  -0.179712492004E+04  energy without entropy=  -0.179712492003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0732: real time      0.0736
    FORLOC:  cpu time      0.0590: real time      0.0591
    FORNL :  cpu time      0.6841: real time      0.6877
    FORCOR:  cpu time      0.1222: real time      0.1227
    FORHAR:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12492004 eV

  energy  without entropy=    -1797.12492003  energy(sigma->0) =    -1797.12492004
 
 d Force = 0.6386926E-01[-0.118E-01, 0.140E+00]  d Energy = 0.6419074E-01-0.321E-03
 d Force = 0.2099996E+01[ 0.179E+01, 0.241E+01]  d Ewald  = 0.2099990E+01 0.607E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0814


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.682361    1.187804
  FORCE total and by dimension   20.573363    3.269513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.124920  see above
  kinetic energy EKIN   =        14.747795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.377125 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2234: real time      0.2302
    FEWALD:  cpu time      0.0094: real time      0.0094

 real space projection operators:
  total allocation   :     135950.98 KBytes
  max/ min on nodes  :       6958.52       4352.06

    ORTHCH:  cpu time      0.2374: real time      0.2388
     LOOP+:  cpu time      9.2376: real time      9.3320


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.9198: real time      2.9455
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0459: real time      3.0725

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5327901E-01  (-0.2241466E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2079289 magnetization 

  free energy =  -0.179717817625E+04  energy without entropy=  -0.179717817624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0290: real time      1.0362
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4523

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773468E-02  (-0.1924207E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2094446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.179717994972E+04  energy without entropy=  -0.179717994971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2260: real time      1.2346
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6505

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4442381E-03  (-0.4505328E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2103500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957  0.6957

  free energy =  -0.179718039396E+04  energy without entropy=  -0.179718039395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9552: real time      0.9619
    ORTHCH:  cpu time      0.0724: real time      0.0730
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.3330: real time      1.3423

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1774704E-04  (-0.5209081E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2103500 magnetization 

  free energy =  -0.179718041171E+04  energy without entropy=  -0.179718041169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0589
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6403: real time      0.6438
    FORCOR:  cpu time      0.1046: real time      0.1070
    FORHAR:  cpu time      0.0659: real time      0.0662
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.18041171 eV

  energy  without entropy=    -1797.18041169  energy(sigma->0) =    -1797.18041170
 
 d Force = 0.5509376E-01[-0.216E-01, 0.132E+00]  d Energy = 0.5549167E-01-0.398E-03
 d Force = 0.2279868E+01[ 0.196E+01, 0.260E+01]  d Ewald  = 0.2279836E+01 0.325E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.562472    1.184608
  FORCE total and by dimension   20.518005    3.127818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.180412  see above
  kinetic energy EKIN   =        14.802671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.377741 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2159: real time      0.2508
    FEWALD:  cpu time      0.0098: real time      0.0099

 real space projection operators:
  total allocation   :     135949.98 KBytes
  max/ min on nodes  :       6956.44       4352.26

    ORTHCH:  cpu time      0.2567: real time      0.2588
     LOOP+:  cpu time      8.9576: real time      9.0629


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0651
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1091: real time      3.1324
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.2468: real time      3.2715

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4084851E-01  (-0.3039050E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2088057 magnetization 

  free energy =  -0.179722124247E+04  energy without entropy=  -0.179722124245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2403: real time      0.2423
  RMM-DIIS:  cpu time      1.0547: real time      1.0624
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4856: real time      1.4965

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2015530E-02  (-0.2159805E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2099585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.179722325800E+04  energy without entropy=  -0.179722325798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1327: real time      0.1337
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.2361: real time      1.2451
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7243: real time      1.7365

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4589856E-03  (-0.4604909E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2106366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068  0.7068

  free energy =  -0.179722371699E+04  energy without entropy=  -0.179722371696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8983: real time      0.9049
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2594: real time      1.2682

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2985942E-04  (-0.6099155E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2106366 magnetization 

  free energy =  -0.179722374685E+04  energy without entropy=  -0.179722374682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0535: real time      0.0539
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5871: real time      0.5904
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22374685 eV

  energy  without entropy=    -1797.22374682  energy(sigma->0) =    -1797.22374684
 
 d Force = 0.4305311E-01[-0.342E-01, 0.120E+00]  d Energy = 0.4333514E-01-0.282E-03
 d Force = 0.2402263E+01[ 0.207E+01, 0.273E+01]  d Ewald  = 0.2402220E+01 0.434E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.384017    1.182598
  FORCE total and by dimension   20.483207    2.943806
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.223747  see above
  kinetic energy EKIN   =        14.845548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.378199 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1864: real time      0.2318
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135944.37 KBytes
  max/ min on nodes  :       6955.43       4353.66

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      9.0666: real time      9.1785


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8090: real time      2.8289
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9336: real time      2.9543

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2645623E-01  (-0.2700538E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2090786 magnetization 

  free energy =  -0.179725017322E+04  energy without entropy=  -0.179725017316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0271: real time      1.0350
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2116443E-02  (-0.2243965E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2105018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.179725228967E+04  energy without entropy=  -0.179725228961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2389: real time      1.2482
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6533: real time      1.6652

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5241984E-03  (-0.5235590E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2112601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746  0.6746

  free energy =  -0.179725281387E+04  energy without entropy=  -0.179725281380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8691: real time      0.8753
    ORTHCH:  cpu time      0.0894: real time      0.0898
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2586: real time      1.2672

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3326276E-04  (-0.6138113E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2112601 magnetization 

  free energy =  -0.179725284713E+04  energy without entropy=  -0.179725284707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0533: real time      0.0536
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5842
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.25284713 eV

  energy  without entropy=    -1797.25284707  energy(sigma->0) =    -1797.25284710
 
 d Force = 0.2876352E-01[-0.488E-01, 0.106E+00]  d Energy = 0.2910028E-01-0.337E-03
 d Force = 0.2466528E+01[ 0.213E+01, 0.280E+01]  d Ewald  = 0.2466482E+01 0.460E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.609621    1.182041
  FORCE total and by dimension   20.473552    2.916600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.252847  see above
  kinetic energy EKIN   =        14.874187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.378660 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   378.827
 mean temperature <T/S>/<1/S>  :   378.827

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2390: real time      0.3178
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135944.66 KBytes
  max/ min on nodes  :       6955.40       4354.55

    ORTHCH:  cpu time      0.2375: real time      0.2389
     LOOP+:  cpu time      8.6925: real time      8.9118


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8033: real time      2.8221
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9285: real time      2.9483

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1052158E-01  (-0.3808403E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2105651 magnetization 

  free energy =  -0.179726333545E+04  energy without entropy=  -0.179726333529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0340: real time      1.0420
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2325674E-02  (-0.2457118E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2115478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.179726566112E+04  energy without entropy=  -0.179726566096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2286: real time      1.2377
    ORTHCH:  cpu time      0.0585: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6529

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5192191E-03  (-0.5192912E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2121385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748  0.6748

  free energy =  -0.179726618034E+04  energy without entropy=  -0.179726618018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8885: real time      0.8948
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2457: real time      1.2541

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.3668162E-04  (-0.6944778E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2121385 magnetization 

  free energy =  -0.179726621702E+04  energy without entropy=  -0.179726621686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5838
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26621702 eV

  energy  without entropy=    -1797.26621686  energy(sigma->0) =    -1797.26621694
 
 d Force = 0.1308446E-01[-0.645E-01, 0.907E-01]  d Energy = 0.1336990E-01-0.285E-03
 d Force = 0.2474189E+01[ 0.213E+01, 0.282E+01]  d Ewald  = 0.2474143E+01 0.454E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.885948    1.182911
  FORCE total and by dimension   20.488615    3.043242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.266217  see above
  kinetic energy EKIN   =        14.887205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.379012 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1911: real time      0.1992
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.62 KBytes
  max/ min on nodes  :       6953.15       4355.35

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6066: real time      8.6761


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7606: real time      2.7984
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8822: real time      2.9208

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5637075E-02  (-0.3154811E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2114130 magnetization 

  free energy =  -0.179726054327E+04  energy without entropy=  -0.179726054274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2330
  RMM-DIIS:  cpu time      1.0545: real time      1.0622
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4670: real time      1.4777

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2264071E-02  (-0.2402172E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2126750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.5727

  free energy =  -0.179726280734E+04  energy without entropy=  -0.179726280682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2131: real time      1.2222
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6344

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5571605E-03  (-0.5615195E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2132179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.179726336450E+04  energy without entropy=  -0.179726336398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.9157: real time      0.9223
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2723: real time      1.2817

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.3426219E-04  (-0.7159668E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.2132179 magnetization 

  free energy =  -0.179726339876E+04  energy without entropy=  -0.179726339824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5782: real time      0.5814
    FORCOR:  cpu time      0.1030: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26339876 eV

  energy  without entropy=    -1797.26339824  energy(sigma->0) =    -1797.26339850
 
 d Force =-0.3095806E-02[-0.806E-01, 0.744E-01]  d Energy =-0.2818263E-02-0.278E-03
 d Force = 0.2428566E+01[ 0.207E+01, 0.278E+01]  d Ewald  = 0.2428528E+01 0.379E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.115893    1.184663
  FORCE total and by dimension   20.518959    3.147146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.263399  see above
  kinetic energy EKIN   =        14.884096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.379303 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1854: real time      0.2061
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.67 KBytes
  max/ min on nodes  :       6951.23       4352.55

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.5774: real time      8.6798


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7090: real time      2.7279
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8323: real time      2.8521

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2155209E-01  (-0.3192711E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.2128532 magnetization 

  free energy =  -0.179724181240E+04  energy without entropy=  -0.179724181053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0227: real time      1.0301
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4417

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2372273E-02  (-0.2555910E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.2140021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.179724418468E+04  energy without entropy=  -0.179724418276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2254: real time      0.2270
  RMM-DIIS:  cpu time      1.2205: real time      1.2306
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6376

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.6076648E-03  (-0.6131174E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.2146186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546  0.7546

  free energy =  -0.179724479234E+04  energy without entropy=  -0.179724479044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.9971: real time      1.0049
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.3613: real time      1.3717

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2833497E-04  (-0.7706609E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.2146186 magnetization 

  free energy =  -0.179724482068E+04  energy without entropy=  -0.179724481882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0670: real time      0.0678
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      0.6895: real time      0.6939
    FORCOR:  cpu time      0.1161: real time      0.1167
    FORHAR:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.24482068 eV

  energy  without entropy=    -1797.24481882  energy(sigma->0) =    -1797.24481975
 
 d Force =-0.1885464E-01[-0.960E-01, 0.583E-01]  d Energy =-0.1857808E-01-0.277E-03
 d Force = 0.2334857E+01[ 0.197E+01, 0.270E+01]  d Ewald  = 0.2334839E+01 0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.287535    1.187072
  FORCE total and by dimension   20.560693    3.226847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.244821  see above
  kinetic energy EKIN   =        14.865276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.379545 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2091: real time      0.2171
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135946.12 KBytes
  max/ min on nodes  :       6951.66       4353.02

    ORTHCH:  cpu time      0.2512: real time      0.2527
     LOOP+:  cpu time      8.8061: real time      8.8995


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time      3.0013: real time      3.0224
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1352: real time      3.1572

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3557140E-01  (-0.2975602E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.2146095 magnetization 

  free energy =  -0.179720922095E+04  energy without entropy=  -0.179720921351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0823
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3008: real time      0.3032
  RMM-DIIS:  cpu time      1.0608: real time      1.0676
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5625: real time      1.5780

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158172E-02  (-0.2288464E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.2155512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5859
  0.5859

  free energy =  -0.179721137912E+04  energy without entropy=  -0.179721137171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.2640: real time      1.2729
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6838: real time      1.6953

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5583860E-03  (-0.5599053E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.2160649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356  0.7356

  free energy =  -0.179721193750E+04  energy without entropy=  -0.179721193013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      0.9078: real time      0.9149
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2706: real time      1.2800

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3474858E-04  (-0.6827234E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.2160649 magnetization 

  free energy =  -0.179721197225E+04  energy without entropy=  -0.179721196492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0527
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.5902: real time      0.5935
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.21197225 eV

  energy  without entropy=    -1797.21196492  energy(sigma->0) =    -1797.21196859
 
 d Force =-0.3321572E-01[-0.110E+00, 0.432E-01]  d Energy =-0.3284843E-01-0.367E-03
 d Force = 0.2199387E+01[ 0.183E+01, 0.257E+01]  d Ewald  = 0.2199385E+01 0.201E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.394886    1.189743
  FORCE total and by dimension   20.606961    3.280974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.211972  see above
  kinetic energy EKIN   =        14.832133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.379839 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1930: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.16 KBytes
  max/ min on nodes  :       6950.48       4352.91

    ORTHCH:  cpu time      0.2226: real time      0.2238
     LOOP+:  cpu time      9.0067: real time      9.0817


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8189: real time      2.8375
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9444: real time      2.9638

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4800036E-01  (-0.4089323E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.2166113 magnetization 

  free energy =  -0.179716393715E+04  energy without entropy=  -0.179716390719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0250: real time      1.0321
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2318261E-02  (-0.2427532E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.2171787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.179716625541E+04  energy without entropy=  -0.179716622470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2897: real time      0.2935
  RMM-DIIS:  cpu time      1.2088: real time      1.2175
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6799: real time      1.6935

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5306430E-03  (-0.5253359E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.2175736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  0.7246  0.7246

  free energy =  -0.179716678605E+04  energy without entropy=  -0.179716675564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9076: real time      0.9143
    ORTHCH:  cpu time      0.0628: real time      0.0632
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2723: real time      1.2813

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.4832595E-04  (-0.7036331E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.2175736 magnetization 

  free energy =  -0.179716683438E+04  energy without entropy=  -0.179716680442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5959: real time      0.5992
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.16683438 eV

  energy  without entropy=    -1797.16680442  energy(sigma->0) =    -1797.16681940
 
 d Force =-0.4550684E-01[-0.121E+00, 0.301E-01]  d Energy =-0.4513787E-01-0.369E-03
 d Force = 0.2029492E+01[ 0.166E+01, 0.240E+01]  d Ewald  = 0.2029524E+01-0.313E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.437043    1.192299
  FORCE total and by dimension   20.651229    3.310383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.166834  see above
  kinetic energy EKIN   =        14.786725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.380110 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1908: real time      0.1976
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135952.04 KBytes
  max/ min on nodes  :       6946.84       4353.81

    ORTHCH:  cpu time      0.2223: real time      0.2238
     LOOP+:  cpu time      8.6877: real time      8.7571


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      3.7202: real time      3.7485
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8521: real time      3.8814

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5805202E-01  (-0.3165427E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2182543 magnetization 

  free energy =  -0.179710873403E+04  energy without entropy=  -0.179710861565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0895
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2496: real time      0.2512
  RMM-DIIS:  cpu time      1.0739: real time      1.0809
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5405: real time      1.5504

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2367143E-02  (-0.2449827E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2188662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.179711110118E+04  energy without entropy=  -0.179711098379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      1.2456: real time      1.2542
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6664: real time      1.6775

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5826565E-03  (-0.5778973E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2191431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755  0.6755

  free energy =  -0.179711168383E+04  energy without entropy=  -0.179711156720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2319: real time      0.2332
  RMM-DIIS:  cpu time      0.9037: real time      0.9103
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2640: real time      1.2728

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.5508403E-04  (-0.6675115E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2191431 magnetization 

  free energy =  -0.179711173892E+04  energy without entropy=  -0.179711162227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.11173892 eV

  energy  without entropy=    -1797.11162227  energy(sigma->0) =    -1797.11168059
 
 d Force =-0.5537478E-01[-0.130E+00, 0.194E-01]  d Energy =-0.5509546E-01-0.279E-03
 d Force = 0.1832891E+01[ 0.146E+01, 0.221E+01]  d Ewald  = 0.1832933E+01-0.416E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0908


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.420465    1.194545
  FORCE total and by dimension   20.690125    3.313757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.111739  see above
  kinetic energy EKIN   =        14.731467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.380272 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1878: real time      0.2091
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.20 KBytes
  max/ min on nodes  :       6947.35       4351.60

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      9.6705: real time      9.7743


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8152: real time      2.8351
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9417: real time      2.9627

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6522522E-01  (-0.3025540E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.2207009 magnetization 

  free energy =  -0.179704645861E+04  energy without entropy=  -0.179704604510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2845: real time      0.2860
  RMM-DIIS:  cpu time      1.0237: real time      1.0312
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4916: real time      1.5018

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2396007E-02  (-0.2475132E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.2208461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.179704885461E+04  energy without entropy=  -0.179704845075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0698
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2742: real time      0.2759
  RMM-DIIS:  cpu time      1.2642: real time      1.2732
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7317: real time      1.7434

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5753495E-03  (-0.5716584E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.2208846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052  0.6052

  free energy =  -0.179704942996E+04  energy without entropy=  -0.179704903127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8816: real time      0.8875
    ORTHCH:  cpu time      0.0713: real time      0.0716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2527: real time      1.2609

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.5006173E-04  (-0.6550019E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.2208846 magnetization 

  free energy =  -0.179704948003E+04  energy without entropy=  -0.179704908289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0840: real time      0.0844
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.5922: real time      0.5954
    FORCOR:  cpu time      0.1042: real time      0.1045
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.04948003 eV

  energy  without entropy=    -1797.04908289  energy(sigma->0) =    -1797.04928146
 
 d Force =-0.6262649E-01[-0.137E+00, 0.113E-01]  d Energy =-0.6225889E-01-0.368E-03
 d Force = 0.1617800E+01[ 0.124E+01, 0.199E+01]  d Ewald  = 0.1617874E+01-0.743E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.342480    1.195984
  FORCE total and by dimension   20.715048    3.290360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.049480  see above
  kinetic energy EKIN   =        14.668962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.380518 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1920: real time      0.1995
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135947.13 KBytes
  max/ min on nodes  :       6947.13       4352.68

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.8088: real time      8.8774


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8077: real time      2.8277
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9308: real time      2.9517

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6966133E-01  (-0.3150805E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2224468 magnetization 

  free energy =  -0.179697976863E+04  energy without entropy=  -0.179697864612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2930: real time      0.2948
  RMM-DIIS:  cpu time      1.0268: real time      1.0342
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5017: real time      1.5130

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2294515E-02  (-0.2380506E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2226838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  0.5646

  free energy =  -0.179698206315E+04  energy without entropy=  -0.179698102625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2262: real time      0.2275
  RMM-DIIS:  cpu time      1.2193: real time      1.2285
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6264: real time      1.6379

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5674255E-03  (-0.5641648E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2227890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706  0.6706

  free energy =  -0.179698263057E+04  energy without entropy=  -0.179698159359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8944: real time      0.9008
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2503: real time      1.2590

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4224265E-04  (-0.6528366E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2227890 magnetization 

  free energy =  -0.179698267282E+04  energy without entropy=  -0.179698162964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0685: real time      0.0688
    FORLOC:  cpu time      0.0576: real time      0.0578
    FORNL :  cpu time      0.5838: real time      0.5880
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.98267282 eV

  energy  without entropy=    -1796.98162964  energy(sigma->0) =    -1796.98215123
 
 d Force =-0.6719410E-01[-0.140E+00, 0.587E-02]  d Energy =-0.6680721E-01-0.387E-03
 d Force = 0.1392054E+01[ 0.102E+01, 0.177E+01]  d Ewald  = 0.1392153E+01-0.994E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.218861    1.196596
  FORCE total and by dimension   20.725657    3.246471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.982673  see above
  kinetic energy EKIN   =        14.601881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.380792 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1848: real time      0.2204
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135953.11 KBytes
  max/ min on nodes  :       6949.35       4350.12

    ORTHCH:  cpu time      0.2206: real time      0.2219
     LOOP+:  cpu time      8.6817: real time      8.7809


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.3194: real time      3.3404
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0688: real time      0.0692
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.4653: real time      3.4874

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7159062E-01  (-0.4123864E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2250259 magnetization 

  free energy =  -0.179691103995E+04  energy without entropy=  -0.179690891049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      1.0007: real time      1.0045
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2734: real time      0.2752
  RMM-DIIS:  cpu time      1.1541: real time      1.1617
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.5673: real time      2.5812

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2371849E-02  (-0.2493026E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2249460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5609
  0.5609

  free energy =  -0.179691341180E+04  energy without entropy=  -0.179691132895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2551: real time      0.2567
  RMM-DIIS:  cpu time      1.2821: real time      1.2909
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7303: real time      1.7419

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5480874E-03  (-0.5456016E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2248062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159  0.7159

  free energy =  -0.179691395989E+04  energy without entropy=  -0.179691188489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2409: real time      0.2424
  RMM-DIIS:  cpu time      0.9331: real time      0.9399
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3063: real time      1.3155

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.3894416E-04  (-0.7446677E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2248062 magnetization 

  free energy =  -0.179691399883E+04  energy without entropy=  -0.179691193888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0542: real time      0.0545
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5928: real time      0.5961
    FORCOR:  cpu time      0.1037: real time      0.1042
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.91399883 eV

  energy  without entropy=    -1796.91193888  energy(sigma->0) =    -1796.91296885
 
 d Force =-0.6912250E-01[-0.141E+00, 0.308E-02]  d Energy =-0.6867398E-01-0.449E-03
 d Force = 0.1163433E+01[ 0.789E+00, 0.154E+01]  d Ewald  = 0.1163551E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.1138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.060474    1.196342
  FORCE total and by dimension   20.721251    3.186445
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.913999  see above
  kinetic energy EKIN   =        14.532857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.381142 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1864: real time      0.2146
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135956.14 KBytes
  max/ min on nodes  :       6948.77       4349.34

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time     10.4252: real time     10.5571


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8074: real time      2.8272
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9330: real time      2.9540

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7119520E-01  (-0.4143300E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2267879 magnetization 

  free energy =  -0.179684276468E+04  energy without entropy=  -0.179683967032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0290: real time      1.0366
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4415: real time      1.4517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2346533E-02  (-0.2436543E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2272184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5022
  0.5022

  free energy =  -0.179684511122E+04  energy without entropy=  -0.179684177749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.2371: real time      1.2462
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6481: real time      1.6601

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5399635E-03  (-0.5365541E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2269067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560  0.6560

  free energy =  -0.179684565118E+04  energy without entropy=  -0.179684239095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8923: real time      0.8988
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2510: real time      1.2598

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.4557030E-04  (-0.7040597E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2269067 magnetization 

  free energy =  -0.179684569675E+04  energy without entropy=  -0.179684240319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6299: real time      0.6341
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84569675 eV

  energy  without entropy=    -1796.84240319  energy(sigma->0) =    -1796.84404997
 
 d Force =-0.6874951E-01[-0.140E+00, 0.280E-02]  d Energy =-0.6830208E-01-0.447E-03
 d Force = 0.9388375E+00[ 0.566E+00, 0.131E+01]  d Ewald  = 0.9389626E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.866018    1.195203
  FORCE total and by dimension   20.701515    3.105256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.845697  see above
  kinetic energy EKIN   =        14.464187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.381510 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   381.006
 mean temperature <T/S>/<1/S>  :   381.006

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1939: real time      0.2096
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135948.02 KBytes
  max/ min on nodes  :       6952.09       4345.84

    ORTHCH:  cpu time      0.2216: real time      0.2231
     LOOP+:  cpu time      8.6656: real time      8.7452


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8344: real time      2.8545
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9579: real time      2.9788

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6922137E-01  (-0.2838360E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2286563 magnetization 

  free energy =  -0.179677642981E+04  energy without entropy=  -0.179677216775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0811
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2540: real time      0.2554
  RMM-DIIS:  cpu time      1.0243: real time      1.0319
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4810: real time      1.4912

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2428159E-02  (-0.2545873E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2289534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698

  free energy =  -0.179677885797E+04  energy without entropy=  -0.179677448656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.2573: real time      1.2664
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6720: real time      1.6836

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6555505E-03  (-0.6538098E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2287831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.179677951352E+04  energy without entropy=  -0.179677517419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8877: real time      0.8940
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2456: real time      1.2545

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.3774527E-04  (-0.6698394E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.2287831 magnetization 

  free energy =  -0.179677955127E+04  energy without entropy=  -0.179677515445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1044: real time      0.1054
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.77955127 eV

  energy  without entropy=    -1796.77515445  energy(sigma->0) =    -1796.77735286
 
 d Force =-0.6654197E-01[-0.138E+00, 0.446E-02]  d Energy =-0.6614548E-01-0.396E-03
 d Force = 0.7242183E+00[ 0.354E+00, 0.109E+01]  d Ewald  = 0.7243445E+00-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.656556    1.193638
  FORCE total and by dimension   20.674410    3.016525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.779551  see above
  kinetic energy EKIN   =        14.397710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.381841 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1834: real time      0.2168
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135945.65 KBytes
  max/ min on nodes  :       6952.88       4343.50

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6979: real time      8.8016


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.9253: real time      2.9451
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0523: real time      3.0732

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6551459E-01  (-0.3618850E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2302186 magnetization 

  free energy =  -0.179671399893E+04  energy without entropy=  -0.179670909814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0313: real time      1.0388
    ORTHCH:  cpu time      0.0556: real time      0.0575
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4443: real time      1.4562

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2353861E-02  (-0.2472278E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2317557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.179671635279E+04  energy without entropy=  -0.179671048264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.2181: real time      1.2268
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6419

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5953559E-03  (-0.5967452E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2299393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5499
  0.5499  0.5499

  free energy =  -0.179671694815E+04  energy without entropy=  -0.179671189129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8856: real time      0.8925
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2528

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.5081621E-04  (-0.6701415E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.2299393 magnetization 

  free energy =  -0.179671699896E+04  energy without entropy=  -0.179671156827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5752: real time      0.5788
    FORCOR:  cpu time      0.1031: real time      0.1036
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71699896 eV

  energy  without entropy=    -1796.71156827  energy(sigma->0) =    -1796.71428361
 
 d Force =-0.6288427E-01[-0.134E+00, 0.774E-02]  d Energy =-0.6255231E-01-0.332E-03
 d Force = 0.5241459E+00[ 0.157E+00, 0.891E+00]  d Ewald  = 0.5242708E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.439310    1.192084
  FORCE total and by dimension   20.647502    2.913567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.716999  see above
  kinetic energy EKIN   =        14.334881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.382118 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1908: real time      0.1989
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.96 KBytes
  max/ min on nodes  :       6954.80       4340.11

    ORTHCH:  cpu time      0.2361: real time      0.2378
     LOOP+:  cpu time      8.7190: real time      8.7916


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0645
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      3.1365: real time      3.1614
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2752: real time      3.3011

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6039629E-01  (-0.4003445E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2320799 magnetization 

  free energy =  -0.179665655186E+04  energy without entropy=  -0.179665060108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0928
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2472: real time      0.2489
  RMM-DIIS:  cpu time      1.0663: real time      1.0735
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5348: real time      1.5451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2345852E-02  (-0.2429341E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2327178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  0.7415

  free energy =  -0.179665889771E+04  energy without entropy=  -0.179665258927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2372: real time      0.2388
  RMM-DIIS:  cpu time      1.3250: real time      1.3340
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7454: real time      1.7572

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5463097E-03  (-0.5387322E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2318619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008  0.6008

  free energy =  -0.179665944402E+04  energy without entropy=  -0.179665350238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8773: real time      0.8843
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2455

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.5717830E-04  (-0.6711812E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2318619 magnetization 

  free energy =  -0.179665950120E+04  energy without entropy=  -0.179665331458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5900: real time      0.5937
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.65950120 eV

  energy  without entropy=    -1796.65331458  energy(sigma->0) =    -1796.65640789
 
 d Force =-0.5786539E-01[-0.128E+00, 0.122E-01]  d Energy =-0.5749776E-01-0.368E-03
 d Force = 0.3422945E+00[-0.210E-01, 0.706E+00]  d Ewald  = 0.3424052E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1155


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.320143    1.190502
  FORCE total and by dimension   20.620106    2.809406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.659501  see above
  kinetic energy EKIN   =        14.277061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.382441 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1995: real time      0.2324
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135931.40 KBytes
  max/ min on nodes  :       6958.65       4339.26

    ORTHCH:  cpu time      0.2521: real time      0.2535
     LOOP+:  cpu time      9.2130: real time      9.3223


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9621: real time      2.9822
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0860: real time      3.1070

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5413326E-01  (-0.3614563E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2332367 magnetization 

  free energy =  -0.179660531076E+04  energy without entropy=  -0.179659901044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0876: real time      1.0952
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4993: real time      1.5095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2259667E-02  (-0.2349490E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2345949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5702
  0.5702

  free energy =  -0.179660757042E+04  energy without entropy=  -0.179660033962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2179: real time      1.2276
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6285: real time      1.6407

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5548776E-03  (-0.5648753E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2326613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3893
  0.3893  0.3893

  free energy =  -0.179660812530E+04  energy without entropy=  -0.179660180389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2495: real time      0.2510
  RMM-DIIS:  cpu time      0.8761: real time      0.8822
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2559: real time      1.2643

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4841773E-04  (-0.6306397E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2326613 magnetization 

  free energy =  -0.179660817372E+04  energy without entropy=  -0.179660148587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6077: real time      0.6259
    FORCOR:  cpu time      0.1140: real time      0.1170
    FORHAR:  cpu time      0.0588: real time      0.0592
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.60817372 eV

  energy  without entropy=    -1796.60148587  energy(sigma->0) =    -1796.60482980
 
 d Force =-0.5168969E-01[-0.122E+00, 0.181E-01]  d Energy =-0.5132748E-01-0.362E-03
 d Force = 0.1805855E+00[-0.179E+00, 0.540E+00]  d Ewald  = 0.1806857E+00-0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0753


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.265282    1.189185
  FORCE total and by dimension   20.597289    2.700568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.608174  see above
  kinetic energy EKIN   =        14.225412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.382762 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2208: real time      0.2287
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135929.15 KBytes
  max/ min on nodes  :       6957.13       4338.52

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.8902: real time      8.9783


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7609: real time      2.7795
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8835: real time      2.9030

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4698127E-01  (-0.3793184E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2349351 magnetization 

  free energy =  -0.179656114403E+04  energy without entropy=  -0.179655400470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      1.0643: real time      1.0720
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4763: real time      1.4869

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2182043E-02  (-0.2388858E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2340663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.179656332607E+04  energy without entropy=  -0.179655674829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2383: real time      1.2476
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6519: real time      1.6639

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5532404E-03  (-0.5597242E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2352521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143  0.6143

  free energy =  -0.179656387931E+04  energy without entropy=  -0.179655664467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0712
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2306: real time      0.2325
  RMM-DIIS:  cpu time      0.8993: real time      0.9059
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2706: real time      1.2802

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.4247753E-04  (-0.6878460E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2352521 magnetization 

  free energy =  -0.179656392179E+04  energy without entropy=  -0.179655739844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1037: real time      0.1043
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56392179 eV

  energy  without entropy=    -1796.55739844  energy(sigma->0) =    -1796.56066011
 
 d Force =-0.4468988E-01[-0.114E+00, 0.249E-01]  d Energy =-0.4425193E-01-0.438E-03
 d Force = 0.4018696E-01[-0.315E+00, 0.396E+00]  d Ewald  = 0.4026258E-01-0.756E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.190621    1.188314
  FORCE total and by dimension   20.582208    2.597852
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.563922  see above
  kinetic energy EKIN   =        14.180759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.383163 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1839: real time      0.2275
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135931.34 KBytes
  max/ min on nodes  :       6960.45       4336.37

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6181: real time      8.7239


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8006: real time      2.8202
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9258: real time      2.9461

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3888043E-01  (-0.3156707E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2361727 magnetization 

  free energy =  -0.179652499888E+04  energy without entropy=  -0.179651813592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0225: real time      1.0302
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1997560E-02  (-0.2228553E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2369624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787

  free energy =  -0.179652699644E+04  energy without entropy=  -0.179651934654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0584
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2280
  RMM-DIIS:  cpu time      1.2110: real time      1.2195
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6166: real time      1.6281

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5015145E-03  (-0.5198208E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2343045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5226
  0.5226  0.5226

  free energy =  -0.179652749795E+04  energy without entropy=  -0.179652103809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.8997: real time      0.9064
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2545: real time      1.2636

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.2949606E-04  (-0.6378863E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.2343045 magnetization 

  free energy =  -0.179652752745E+04  energy without entropy=  -0.179652020097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5767: real time      0.5800
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.52752745 eV

  energy  without entropy=    -1796.52020097  energy(sigma->0) =    -1796.52386421
 
 d Force =-0.3670872E-01[-0.106E+00, 0.324E-01]  d Energy =-0.3639434E-01-0.314E-03
 d Force =-0.7953959E-01[-0.431E+00, 0.272E+00]  d Ewald  =-0.7947596E-01-0.636E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.091325    1.187480
  FORCE total and by dimension   20.567751    2.520256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.527527  see above
  kinetic energy EKIN   =        14.144065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.383462 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1935: real time      0.2013
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135934.95 KBytes
  max/ min on nodes  :       6962.11       4333.79

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5705: real time      8.6425


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1074
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.2162: real time      3.2458
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0664: real time      0.0669
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4038: real time      3.4347

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3051244E-01  (-0.3824299E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2373040 magnetization 

  free energy =  -0.179649698552E+04  energy without entropy=  -0.179648978690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2744: real time      0.2765
  RMM-DIIS:  cpu time      1.1470: real time      1.1551
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6367

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219725E-02  (-0.2291261E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2355684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.179649920524E+04  energy without entropy=  -0.179649286145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2551: real time      0.2568
  RMM-DIIS:  cpu time      1.3414: real time      1.3542
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7881: real time      1.8038

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4565272E-03  (-0.4870320E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2373253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4721
  0.4721  0.4721

  free energy =  -0.179649966177E+04  energy without entropy=  -0.179649212652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.1018
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2903: real time      0.2922
  RMM-DIIS:  cpu time      0.9919: real time      0.9993
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4271: real time      1.4688

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3962289E-04  (-0.6531910E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2373253 magnetization 

  free energy =  -0.179649970139E+04  energy without entropy=  -0.179649291599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0614: real time      0.0618
    FORLOC:  cpu time      0.0439: real time      0.0440
    FORNL :  cpu time      0.8087: real time      0.8129
    FORCOR:  cpu time      0.1117: real time      0.1121
    FORHAR:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.49970139 eV

  energy  without entropy=    -1796.49291599  energy(sigma->0) =    -1796.49630869
 
 d Force =-0.2809711E-01[-0.972E-01, 0.410E-01]  d Energy =-0.2782606E-01-0.271E-03
 d Force =-0.1788111E+00[-0.527E+00, 0.170E+00]  d Ewald  =-0.1787582E+00-0.529E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.059002    1.186893
  FORCE total and by dimension   20.557588    2.418012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.499701  see above
  kinetic energy EKIN   =        14.115982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.383720 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2011: real time      0.2109
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135925.45 KBytes
  max/ min on nodes  :       6962.98       4331.60

    ORTHCH:  cpu time      0.2418: real time      0.2432
     LOOP+:  cpu time      9.8794: real time     10.0007


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8434: real time      2.8702
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9853: real time      3.0130

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2177694E-01  (-0.3045248E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2369405 magnetization 

  free energy =  -0.179647788483E+04  energy without entropy=  -0.179647117951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0909
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0288: real time      1.0359
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4690: real time      1.4786

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2334847E-02  (-0.2461552E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2374899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.179648021968E+04  energy without entropy=  -0.179647314482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.2413: real time      1.2499
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6565: real time      1.6677

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5585194E-03  (-0.5927706E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2362101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4284
  0.4284  0.4284

  free energy =  -0.179648077820E+04  energy without entropy=  -0.179647431185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8874: real time      0.8938
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2433: real time      1.2518

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3982189E-04  (-0.6459912E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2362101 magnetization 

  free energy =  -0.179648081802E+04  energy without entropy=  -0.179647396948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.48081802 eV

  energy  without entropy=    -1796.47396948  energy(sigma->0) =    -1796.47739375
 
 d Force =-0.1920991E-01[-0.882E-01, 0.498E-01]  d Energy =-0.1888337E-01-0.327E-03
 d Force =-0.2605519E+00[-0.606E+00, 0.850E-01]  d Ewald  =-0.2605060E+00-0.459E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.198153    1.186242
  FORCE total and by dimension   20.546317    2.291114
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.480818  see above
  kinetic energy EKIN   =        14.096763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.384055 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2201: real time      0.2278
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135931.51 KBytes
  max/ min on nodes  :       6964.93       4326.65

    ORTHCH:  cpu time      0.2419: real time      0.2433
     LOOP+:  cpu time      8.7459: real time      8.8244


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7268: real time      2.7455
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8511: real time      2.8708

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1254425E-01  (-0.4113428E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2373036 magnetization 

  free energy =  -0.179646823394E+04  energy without entropy=  -0.179646195597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      1.0310: real time      1.0382
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4475: real time      1.4572

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2145174E-02  (-0.2596760E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2376347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  0.7121

  free energy =  -0.179647037912E+04  energy without entropy=  -0.179646390389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2195: real time      1.2283
    ORTHCH:  cpu time      0.0551: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6349: real time      1.6460

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5417139E-03  (-0.5611742E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2371110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8682
  0.8682  0.8682

  free energy =  -0.179647092083E+04  energy without entropy=  -0.179646469269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2361: real time      0.2375
  RMM-DIIS:  cpu time      0.9696: real time      0.9767
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3350: real time      1.3443

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.1748318E-05  (-0.7658426E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2371110 magnetization 

  free energy =  -0.179647092258E+04  energy without entropy=  -0.179646416992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0531
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5826: real time      0.5858
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.47092258 eV

  energy  without entropy=    -1796.46416992  energy(sigma->0) =    -1796.46754625
 
 d Force =-0.1013676E-01[-0.790E-01, 0.587E-01]  d Energy =-0.9895440E-02-0.241E-03
 d Force =-0.3265020E+00[-0.670E+00, 0.170E-01]  d Ewald  =-0.3264652E+00-0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0816


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.300829    1.185346
  FORCE total and by dimension   20.530790    2.419677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.470923  see above
  kinetic energy EKIN   =        14.086594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.384329 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1847: real time      0.2119
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.73 KBytes
  max/ min on nodes  :       6964.95       4326.15

    ORTHCH:  cpu time      0.2251: real time      0.2267
     LOOP+:  cpu time      8.6089: real time      8.7013


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7558: real time      2.7753
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8813: real time      2.9016

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3608827E-02  (-0.3367887E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2378720 magnetization 

  free energy =  -0.179646731200E+04  energy without entropy=  -0.179646157899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2288
  RMM-DIIS:  cpu time      1.0266: real time      1.0346
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4554: real time      1.4664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2075522E-02  (-0.2419699E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2380890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  0.7213

  free energy =  -0.179646938753E+04  energy without entropy=  -0.179646350040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.2741: real time      1.2839
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6937: real time      1.7065

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5084084E-03  (-0.5293595E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2374012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  0.7131  0.7131

  free energy =  -0.179646989594E+04  energy without entropy=  -0.179646417224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2472: real time      0.2488
  RMM-DIIS:  cpu time      0.9484: real time      0.9557
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3285: real time      1.3383

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1864126E-04  (-0.6968987E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2374012 magnetization 

  free energy =  -0.179646991458E+04  energy without entropy=  -0.179646390148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0396: real time      0.0398
    FORNL :  cpu time      0.6611: real time      0.6651
    FORCOR:  cpu time      0.1046: real time      0.1050
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.46991458 eV

  energy  without entropy=    -1796.46390148  energy(sigma->0) =    -1796.46690803
 
 d Force =-0.1234519E-02[-0.701E-01, 0.677E-01]  d Energy =-0.1008003E-02-0.227E-03
 d Force =-0.3799034E+00[-0.722E+00,-0.378E-01]  d Ewald  =-0.3798741E+00-0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.364019    1.184199
  FORCE total and by dimension   20.510920    2.618155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.469915  see above
  kinetic energy EKIN   =        14.085302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.384612 eV

  maximum distance moved by ions :      0.93E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   367.266
 mean temperature <T/S>/<1/S>  :   367.266

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1992: real time      0.2139
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.98 KBytes
  max/ min on nodes  :       6966.61       4323.93

    ORTHCH:  cpu time      0.2304: real time      0.2319
     LOOP+:  cpu time      8.8072: real time      8.8870


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8727: real time      2.8933
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9991: real time      3.0206

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4378416E-02  (-0.3290142E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2379627 magnetization 

  free energy =  -0.179647427435E+04  energy without entropy=  -0.179646892432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2355: real time      0.2378
  RMM-DIIS:  cpu time      1.0388: real time      1.0463
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4687

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2176456E-02  (-0.2275900E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2377312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408

  free energy =  -0.179647645081E+04  energy without entropy=  -0.179647124411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2314: real time      1.2637
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6405: real time      1.6756

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5141787E-03  (-0.5329744E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2378481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  0.6281  0.6281

  free energy =  -0.179647696499E+04  energy without entropy=  -0.179647164682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0969
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2237: real time      0.2252
  RMM-DIIS:  cpu time      0.8827: real time      0.8892
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2399: real time      1.2802

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3096258E-04  (-0.5888747E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2378481 magnetization 

  free energy =  -0.179647699595E+04  energy without entropy=  -0.179647184183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5837
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.47699595 eV

  energy  without entropy=    -1796.47184183  energy(sigma->0) =    -1796.47441889
 
 d Force = 0.6852134E-02[-0.623E-01, 0.760E-01]  d Energy = 0.7081373E-02-0.229E-03
 d Force =-0.4241499E+00[-0.766E+00,-0.827E-01]  d Ewald  =-0.4241178E+00-0.321E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.387015    1.182744
  FORCE total and by dimension   20.485727    2.801286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.476996  see above
  kinetic energy EKIN   =        14.092078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.384918 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1917: real time      0.1994
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.73 KBytes
  max/ min on nodes  :       6966.09       4321.41

    ORTHCH:  cpu time      0.2232: real time      0.2250
     LOOP+:  cpu time      8.6795: real time      8.8080


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7333: real time      2.7562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8563: real time      2.8800

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1146758E-01  (-0.3421217E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2384422 magnetization 

  free energy =  -0.179648843257E+04  energy without entropy=  -0.179648324886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      1.0613: real time      1.0687
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2109351E-02  (-0.2336869E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2358119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.179649054192E+04  energy without entropy=  -0.179648673263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2146: real time      1.2238
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6344

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4886575E-03  (-0.5290505E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2386212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4331
  0.4331  0.4331

  free energy =  -0.179649103058E+04  energy without entropy=  -0.179648587759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8839: real time      0.8907
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2387: real time      1.2477

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.2116432E-04  (-0.6494265E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2386212 magnetization 

  free energy =  -0.179649105174E+04  energy without entropy=  -0.179648650736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0384
    FORNL :  cpu time      0.5775: real time      0.5812
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.49105174 eV

  energy  without entropy=    -1796.48650736  energy(sigma->0) =    -1796.48877955
 
 d Force = 0.1368781E-01[-0.558E-01, 0.832E-01]  d Energy = 0.1405579E-01-0.368E-03
 d Force =-0.4619605E+00[-0.803E+00,-0.120E+00]  d Ewald  =-0.4619164E+00-0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.368316    1.180952
  FORCE total and by dimension   20.454691    2.964545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.491052  see above
  kinetic energy EKIN   =        14.105669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.385383 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1918: real time      0.2000
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135935.47 KBytes
  max/ min on nodes  :       6968.07       4318.85

    ORTHCH:  cpu time      0.2211: real time      0.2226
     LOOP+:  cpu time      8.5278: real time      8.6019


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7853: real time      2.8053
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9174: real time      2.9383

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1666556E-01  (-0.3358461E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2365247 magnetization 

  free energy =  -0.179650769614E+04  energy without entropy=  -0.179650393562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2442: real time      0.2457
  RMM-DIIS:  cpu time      1.0652: real time      1.0725
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5003: real time      1.5103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030676E-02  (-0.2414049E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2388164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760

  free energy =  -0.179650972682E+04  energy without entropy=  -0.179650501444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2285: real time      1.2372
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6457: real time      1.6571

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5209936E-03  (-0.5375269E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2363259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4930
  0.4930  0.4930

  free energy =  -0.179651024781E+04  energy without entropy=  -0.179650659676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2798: real time      0.2813
  RMM-DIIS:  cpu time      0.9513: real time      0.9579
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3601: real time      1.3689

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.1760946E-04  (-0.6467760E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2363259 magnetization 

  free energy =  -0.179651026542E+04  energy without entropy=  -0.179650605087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5920: real time      0.5961
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.51026542 eV

  energy  without entropy=    -1796.50605087  energy(sigma->0) =    -1796.50815814
 
 d Force = 0.1891830E-01[-0.511E-01, 0.889E-01]  d Energy = 0.1921368E-01-0.295E-03
 d Force =-0.4955347E+00[-0.837E+00,-0.154E+00]  d Ewald  =-0.4954777E+00-0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.307639    1.178694
  FORCE total and by dimension   20.415584    3.103086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.510265  see above
  kinetic energy EKIN   =        14.124471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.385794 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1849: real time      0.2245
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.13 KBytes
  max/ min on nodes  :       6969.63       4317.92

    ORTHCH:  cpu time      0.2238: real time      0.2253
     LOOP+:  cpu time      8.7729: real time      8.8779


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8831: real time      2.9037
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0081: real time      3.0296

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1958647E-01  (-0.3696104E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2377840 magnetization 

  free energy =  -0.179652983428E+04  energy without entropy=  -0.179652592972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.0346: real time      1.0417
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4633

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2333794E-02  (-0.2792868E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2363355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.179653216807E+04  energy without entropy=  -0.179652898691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.1033
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2385: real time      0.2402
  RMM-DIIS:  cpu time      1.2098: real time      1.2187
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6706: real time      1.6878

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5581166E-03  (-0.5998686E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2379715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5082
  0.5082  0.5082

  free energy =  -0.179653272619E+04  energy without entropy=  -0.179652881195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      0.9469: real time      0.9548
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3080: real time      1.3182

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) :-0.2869238E-04  (-0.7842188E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2379715 magnetization 

  free energy =  -0.179653275488E+04  energy without entropy=  -0.179652924614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53275488 eV

  energy  without entropy=    -1796.52924614  energy(sigma->0) =    -1796.53100051
 
 d Force = 0.2213510E-01[-0.485E-01, 0.927E-01]  d Energy = 0.2248946E-01-0.354E-03
 d Force =-0.5262783E+00[-0.869E+00,-0.184E+00]  d Ewald  =-0.5262184E+00-0.600E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.225963    1.176703
  FORCE total and by dimension   20.381095    3.215958
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.532755  see above
  kinetic energy EKIN   =        14.146493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.386262 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1916: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135924.27 KBytes
  max/ min on nodes  :       6968.08       4314.60

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.7832: real time      8.8628


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7912: real time      2.8113
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9166: real time      2.9376

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2056922E-01  (-0.3935804E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2362403 magnetization 

  free energy =  -0.179655329541E+04  energy without entropy=  -0.179655025742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0883
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0525: real time      1.0599
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4973: real time      1.5075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2297836E-02  (-0.2945262E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2376359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  0.7535

  free energy =  -0.179655559324E+04  energy without entropy=  -0.179655211401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2104: real time      1.2197
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6321

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.6432463E-03  (-0.6745473E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2363088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123  0.6123

  free energy =  -0.179655623649E+04  energy without entropy=  -0.179655324425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.9672: real time      0.9743
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3268: real time      1.3362

 eigenvalue-minimisations  :  1347
 total energy-change (2. order) :-0.1648091E-04  (-0.7886478E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2363088 magnetization 

  free energy =  -0.179655625297E+04  energy without entropy=  -0.179655290434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0507: real time      0.0532
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.55625297 eV

  energy  without entropy=    -1796.55290434  energy(sigma->0) =    -1796.55457866
 
 d Force = 0.2320811E-01[-0.480E-01, 0.945E-01]  d Energy = 0.2349809E-01-0.290E-03
 d Force =-0.5558263E+00[-0.899E+00,-0.212E+00]  d Ewald  =-0.5557599E+00-0.663E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.309444    1.174605
  FORCE total and by dimension   20.344756    3.294057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.556253  see above
  kinetic energy EKIN   =        14.169590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.386663 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1860: real time      0.2190
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135928.23 KBytes
  max/ min on nodes  :       6969.80       4314.09

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.7007: real time      8.7996


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6997: real time      2.7183
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8234: real time      2.8427

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1967896E-01  (-0.3738007E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2369736 magnetization 

  free energy =  -0.179657591545E+04  energy without entropy=  -0.179657285354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.0238: real time      1.0310
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2186568E-02  (-0.2950038E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2359268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  0.7482

  free energy =  -0.179657810201E+04  energy without entropy=  -0.179657550102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      1.1811: real time      1.1896
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5924: real time      1.6038

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.5439847E-03  (-0.5879467E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2370397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  0.5901  0.5901

  free energy =  -0.179657864600E+04  energy without entropy=  -0.179657556688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9403: real time      0.9470
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2994: real time      1.3083

 eigenvalue-minimisations  :  1357
 total energy-change (2. order) :-0.1884744E-04  (-0.8204057E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2370397 magnetization 

  free energy =  -0.179657866485E+04  energy without entropy=  -0.179657587548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5786: real time      0.5818
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.57866485 eV

  energy  without entropy=    -1796.57587548  energy(sigma->0) =    -1796.57727016
 
 d Force = 0.2211434E-01[-0.498E-01, 0.940E-01]  d Energy = 0.2241188E-01-0.298E-03
 d Force =-0.5837673E+00[-0.928E+00,-0.240E+00]  d Ewald  =-0.5836975E+00-0.698E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.392039    1.173307
  FORCE total and by dimension   20.322266    3.339125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.578665  see above
  kinetic energy EKIN   =        14.191619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.387046 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1920: real time      0.1993
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.25 KBytes
  max/ min on nodes  :       6973.18       4313.02

    ORTHCH:  cpu time      0.2221: real time      0.2233
     LOOP+:  cpu time      8.4888: real time      8.5588


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7231: real time      2.7428
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8475: real time      2.8681

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1697096E-01  (-0.2959703E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2351918 magnetization 

  free energy =  -0.179659561696E+04  energy without entropy=  -0.179659306525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      1.0260: real time      1.0336
    ORTHCH:  cpu time      0.0931: real time      0.0936
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4985: real time      1.5090

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2009279E-02  (-0.2745494E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2366100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.179659762624E+04  energy without entropy=  -0.179659476236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2715: real time      1.2822
    ORTHCH:  cpu time      0.0613: real time      0.0618
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0652: real time      0.0655
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7057: real time      1.7190

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.5278073E-03  (-0.5692175E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2357100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719  0.6719

  free energy =  -0.179659815405E+04  energy without entropy=  -0.179659562037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0644
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2678: real time      0.2697
  RMM-DIIS:  cpu time      1.1036: real time      1.1116
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5105: real time      1.5214

 eigenvalue-minimisations  :  1337
 total energy-change (2. order) :-0.4266622E-06  (-0.7349682E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.2357100 magnetization 

  free energy =  -0.179659815448E+04  energy without entropy=  -0.179659536859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0622: real time      0.0626
    FORLOC:  cpu time      0.0444: real time      0.0446
    FORNL :  cpu time      0.6601: real time      0.6692
    FORCOR:  cpu time      0.1121: real time      0.1126
    FORHAR:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.59815448 eV

  energy  without entropy=    -1796.59536859  energy(sigma->0) =    -1796.59676153
 
 d Force = 0.1923663E-01[-0.531E-01, 0.916E-01]  d Energy = 0.1948963E-01-0.253E-03
 d Force =-0.6101269E+00[-0.955E+00,-0.266E+00]  d Ewald  =-0.6100502E+00-0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0950


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.627493    1.172470
  FORCE total and by dimension   20.307782    3.345003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.598154  see above
  kinetic energy EKIN   =        14.210789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.387365 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1905: real time      0.2266
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135928.66 KBytes
  max/ min on nodes  :       6974.61       4309.30

    ORTHCH:  cpu time      0.2366: real time      0.2380
     LOOP+:  cpu time      9.0481: real time      9.1698


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8399: real time      2.8604
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9695: real time      2.9908

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1217992E-01  (-0.2700524E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2354842 magnetization 

  free energy =  -0.179661033397E+04  energy without entropy=  -0.179660771061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0720: real time      1.0837
    ORTHCH:  cpu time      0.0545: real time      0.0547
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4861: real time      1.5004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2317576E-02  (-0.3128776E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2349121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.7329

  free energy =  -0.179661265155E+04  energy without entropy=  -0.179661040209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.2050: real time      1.2136
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6280

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.6383764E-03  (-0.6975882E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2359656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316  0.6316

  free energy =  -0.179661328992E+04  energy without entropy=  -0.179661067176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.9867: real time      0.9936
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3435: real time      1.3527

 eigenvalue-minimisations  :  1403
 total energy-change (2. order) :-0.1278662E-05  (-0.8195997E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.2359656 magnetization 

  free energy =  -0.179661329120E+04  energy without entropy=  -0.179661090374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6239: real time      0.6277
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61329120 eV

  energy  without entropy=    -1796.61090374  energy(sigma->0) =    -1796.61209747
 
 d Force = 0.1482898E-01[-0.581E-01, 0.877E-01]  d Energy = 0.1513673E-01-0.308E-03
 d Force =-0.6336592E+00[-0.978E+00,-0.289E+00]  d Ewald  =-0.6335825E+00-0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.816701    1.172404
  FORCE total and by dimension   20.306638    3.331313
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.613291  see above
  kinetic energy EKIN   =        14.225583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.387709 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1900: real time      0.1975
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.70 KBytes
  max/ min on nodes  :       6975.60       4307.88

    ORTHCH:  cpu time      0.2220: real time      0.2232
     LOOP+:  cpu time      8.7994: real time      8.8752


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8092: real time      2.8284
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9332: real time      2.9533

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6789415E-02  (-0.3690033E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2340126 magnetization 

  free energy =  -0.179662007934E+04  energy without entropy=  -0.179661784383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0225: real time      1.0296
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2147555E-02  (-0.2855532E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2357876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  0.7600

  free energy =  -0.179662222689E+04  energy without entropy=  -0.179661955868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.1948: real time      1.2034
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6211

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5627217E-03  (-0.5956362E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2345421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299  0.6299

  free energy =  -0.179662278962E+04  energy without entropy=  -0.179662054999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      0.9311: real time      0.9378
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2895: real time      1.2986

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.9788550E-05  (-0.7539370E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2345421 magnetization 

  free energy =  -0.179662279940E+04  energy without entropy=  -0.179662030769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5839
    FORCOR:  cpu time      0.1044: real time      0.1048
    FORHAR:  cpu time      0.0520: real time      0.0536
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.62279940 eV

  energy  without entropy=    -1796.62030769  energy(sigma->0) =    -1796.62155355
 
 d Force = 0.9229105E-02[-0.640E-01, 0.825E-01]  d Energy = 0.9508202E-02-0.279E-03
 d Force =-0.6540146E+00[-0.998E+00,-0.310E+00]  d Ewald  =-0.6539408E+00-0.738E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.942590    1.172811
  FORCE total and by dimension   20.313687    3.441275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.622799  see above
  kinetic energy EKIN   =        14.234794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.388005 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1828: real time      0.2172
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135938.88 KBytes
  max/ min on nodes  :       6976.27       4308.74

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6087: real time      8.7052


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7691: real time      2.7879
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8922: real time      2.9118

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2104080E-03  (-0.3310047E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2343517 magnetization 

  free energy =  -0.179662300002E+04  energy without entropy=  -0.179662052803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0234: real time      1.0309
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2372463E-02  (-0.3070285E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2336045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.179662537249E+04  energy without entropy=  -0.179662333039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2975: real time      0.2995
  RMM-DIIS:  cpu time      1.1953: real time      1.2040
    ORTHCH:  cpu time      0.0570: real time      0.0578
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6756: real time      1.6880

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.5957181E-03  (-0.6576665E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2348128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894  0.5894

  free energy =  -0.179662596821E+04  energy without entropy=  -0.179662354432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.9734: real time      0.9812
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3296: real time      1.3397

 eigenvalue-minimisations  :  1393
 total energy-change (2. order) :-0.1491883E-04  (-0.8326743E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2348128 magnetization 

  free energy =  -0.179662598312E+04  energy without entropy=  -0.179662374986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0421: real time      0.0423
    FORNL :  cpu time      0.6896: real time      0.6953
    FORCOR:  cpu time      0.1205: real time      0.1212
    FORHAR:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0011: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.62598312 eV

  energy  without entropy=    -1796.62374986  energy(sigma->0) =    -1796.62486649
 
 d Force = 0.2885781E-02[-0.706E-01, 0.764E-01]  d Energy = 0.3183720E-02-0.298E-03
 d Force =-0.6698683E+00[-0.101E+01,-0.326E+00]  d Ewald  =-0.6697955E+00-0.728E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.990476    1.173792
  FORCE total and by dimension   20.330678    3.466766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.625983  see above
  kinetic energy EKIN   =        14.237682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.388301 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   366.734
 mean temperature <T/S>/<1/S>  :   366.734

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2229: real time      0.2372
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135936.12 KBytes
  max/ min on nodes  :       6976.82       4306.80

    ORTHCH:  cpu time      0.2638: real time      0.2662
     LOOP+:  cpu time      8.9090: real time      8.9908


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0642
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.3215: real time      3.3506
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0660: real time      0.0663
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.4687: real time      3.4989

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6933208E-02  (-0.4971144E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2326420 magnetization 

  free energy =  -0.179661903500E+04  energy without entropy=  -0.179661693429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0720
    SETDIJ:  cpu time      0.0140: real time      0.0144
    EDDIAG:  cpu time      0.2717: real time      0.2739
  RMM-DIIS:  cpu time      1.1700: real time      1.1818
    ORTHCH:  cpu time      0.0655: real time      0.0658
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0661: real time      0.0668
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6547: real time      1.6772

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2535904E-02  (-0.3286717E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2343787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  0.7507

  free energy =  -0.179662157090E+04  energy without entropy=  -0.179661902901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.3004: real time      0.3028
  RMM-DIIS:  cpu time      1.3852: real time      1.3984
    ORTHCH:  cpu time      0.0652: real time      0.0660
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0655
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8959: real time      1.9133

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.6897059E-03  (-0.7218114E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2331776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589  0.6589

  free energy =  -0.179662226061E+04  energy without entropy=  -0.179662011751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0641
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.3254: real time      0.3282
  RMM-DIIS:  cpu time      1.1085: real time      1.1189
    ORTHCH:  cpu time      0.0657: real time      0.0661
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5780: real time      1.5922

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1018592E-04  (-0.8599005E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2331776 magnetization 

  free energy =  -0.179662227079E+04  energy without entropy=  -0.179661988313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0660: real time      0.0665
    FORLOC:  cpu time      0.0472: real time      0.0476
    FORNL :  cpu time      0.7078: real time      0.7132
    FORCOR:  cpu time      0.1193: real time      0.1202
    FORHAR:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.62227079 eV

  energy  without entropy=    -1796.61988313  energy(sigma->0) =    -1796.62107696
 
 d Force =-0.3919534E-02[-0.777E-01, 0.698E-01]  d Energy =-0.3712330E-02-0.207E-03
 d Force =-0.6813543E+00[-0.102E+01,-0.339E+00]  d Ewald  =-0.6812929E+00-0.614E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0859


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.960757    1.174978
  FORCE total and by dimension   20.351220    3.405949
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.622271  see above
  kinetic energy EKIN   =        14.233769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.388502 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2081: real time      0.2470
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135928.05 KBytes
  max/ min on nodes  :       6977.63       4304.53

    ORTHCH:  cpu time      0.2646: real time      0.2667
     LOOP+:  cpu time     10.1939: real time     10.3322


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0650
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      3.1756: real time      3.2060
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0659: real time      0.0663
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3226: real time      3.3545

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1396256E-01  (-0.4209364E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2327587 magnetization 

  free energy =  -0.179660829805E+04  energy without entropy=  -0.179660592343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0950
    SETDIJ:  cpu time      0.0170: real time      0.0171
    EDDIAG:  cpu time      0.3245: real time      0.3270
  RMM-DIIS:  cpu time      1.1590: real time      1.1678
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0619: real time      0.0623
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7210: real time      1.7338

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2589873E-02  (-0.3294903E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2320098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.179661088792E+04  energy without entropy=  -0.179660894211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0632
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2579: real time      0.2597
  RMM-DIIS:  cpu time      1.2812: real time      1.2912
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7329: real time      1.7457

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.6725167E-03  (-0.7187534E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2332294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004  0.6004

  free energy =  -0.179661156044E+04  energy without entropy=  -0.179660924536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2418: real time      0.2435
  RMM-DIIS:  cpu time      1.0097: real time      1.0172
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3836: real time      1.3938

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1453923E-04  (-0.8616624E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2332294 magnetization 

  free energy =  -0.179661157498E+04  energy without entropy=  -0.179660943998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0542: real time      0.0544
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6302: real time      0.6350
    FORCOR:  cpu time      0.1191: real time      0.1200
    FORHAR:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61157498 eV

  energy  without entropy=    -1796.60943998  energy(sigma->0) =    -1796.61050748
 
 d Force =-0.1094760E-01[-0.847E-01, 0.628E-01]  d Energy =-0.1069581E-01-0.252E-03
 d Force =-0.6878415E+00[-0.103E+01,-0.347E+00]  d Ewald  =-0.6877974E+00-0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0880


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.846235    1.176565
  FORCE total and by dimension   20.378698    3.246196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.611575  see above
  kinetic energy EKIN   =        14.222833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.388742 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2163: real time      0.2253
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135938.86 KBytes
  max/ min on nodes  :       6978.05       4303.80

    ORTHCH:  cpu time      0.2661: real time      0.2684
     LOOP+:  cpu time      9.6666: real time      9.7568


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0644
    SETDIJ:  cpu time      0.0148: real time      0.0152
     EDDAV:  cpu time      3.1523: real time      3.1794
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2950: real time      3.3236

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2076566E-01  (-0.4573875E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2311333 magnetization 

  free energy =  -0.179659079478E+04  energy without entropy=  -0.179658882282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2570: real time      0.2587
  RMM-DIIS:  cpu time      1.0864: real time      1.0942
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5390: real time      1.5499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2457504E-02  (-0.3100293E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2327937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327

  free energy =  -0.179659325228E+04  energy without entropy=  -0.179659081649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2448: real time      0.2464
  RMM-DIIS:  cpu time      1.2833: real time      1.2922
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7151: real time      1.7268

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5835304E-03  (-0.6217619E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2315377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429  0.6429

  free energy =  -0.179659383581E+04  energy without entropy=  -0.179659178822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      0.9603: real time      0.9675
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3252: real time      1.3347

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) :-0.1965719E-04  (-0.8563844E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.2315377 magnetization 

  free energy =  -0.179659385547E+04  energy without entropy=  -0.179659160250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6045: real time      0.6077
    FORCOR:  cpu time      0.1166: real time      0.1188
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.59385547 eV

  energy  without entropy=    -1796.59160250  energy(sigma->0) =    -1796.59272899
 
 d Force =-0.1798761E-01[-0.918E-01, 0.559E-01]  d Energy =-0.1771951E-01-0.268E-03
 d Force =-0.6901625E+00[-0.103E+01,-0.350E+00]  d Ewald  =-0.6901385E+00-0.240E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.662119    1.178368
  FORCE total and by dimension   20.409939    2.998421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.593855  see above
  kinetic energy EKIN   =        14.204854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389002 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2129: real time      0.2479
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135944.88 KBytes
  max/ min on nodes  :       6977.48       4304.38

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      9.3015: real time      9.4126


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8876: real time      2.9073
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0120: real time      3.0325

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2774066E-01  (-0.3684635E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2306077 magnetization 

  free energy =  -0.179656609515E+04  energy without entropy=  -0.179656388410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0748
    SETDIJ:  cpu time      0.0168: real time      0.0169
    EDDIAG:  cpu time      0.2575: real time      0.2590
  RMM-DIIS:  cpu time      1.0403: real time      1.0476
    ORTHCH:  cpu time      0.0575: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5009: real time      1.5112

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2444707E-02  (-0.3139527E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2299972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277

  free energy =  -0.179656853986E+04  energy without entropy=  -0.179656676293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2357
  RMM-DIIS:  cpu time      1.2239: real time      1.2334
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6385: real time      1.6505

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.6090946E-03  (-0.6582573E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2311908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175  0.6175

  free energy =  -0.179656914895E+04  energy without entropy=  -0.179656703950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      0.9669: real time      0.9738
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3290: real time      1.3384

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1014720E-04  (-0.8264776E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.2311908 magnetization 

  free energy =  -0.179656915910E+04  energy without entropy=  -0.179656719402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6713: real time      0.6812
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56915910 eV

  energy  without entropy=    -1796.56719402  energy(sigma->0) =    -1796.56817656
 
 d Force =-0.2494111E-01[-0.987E-01, 0.488E-01]  d Energy =-0.2469637E-01-0.245E-03
 d Force =-0.6885628E+00[-0.103E+01,-0.350E+00]  d Ewald  =-0.6885693E+00 0.657E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.430417    1.180519
  FORCE total and by dimension   20.447197    2.711595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.569159  see above
  kinetic energy EKIN   =        14.179926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389234 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1917: real time      0.1994
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.05 KBytes
  max/ min on nodes  :       6978.38       4302.75

    ORTHCH:  cpu time      0.2240: real time      0.2258
     LOOP+:  cpu time      8.9125: real time      8.9899


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7095: real time      2.7291
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8326: real time      2.8529

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3473756E-01  (-0.4120840E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2284338 magnetization 

  free energy =  -0.179653441139E+04  energy without entropy=  -0.179653268398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784
    SETDIJ:  cpu time      0.0147: real time      0.0148
    EDDIAG:  cpu time      0.2632: real time      0.2648
  RMM-DIIS:  cpu time      1.0848: real time      1.0930
    ORTHCH:  cpu time      0.0629: real time      0.0634
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0690: real time      0.0694
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5771: real time      1.5885

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2568484E-02  (-0.3285926E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2300660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  0.7404

  free energy =  -0.179653697988E+04  energy without entropy=  -0.179653486154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2750: real time      0.2770
  RMM-DIIS:  cpu time      1.3598: real time      1.3695
    ORTHCH:  cpu time      0.0591: real time      0.0596
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8386: real time      1.8517

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.6806933E-03  (-0.7193531E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2292251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813  0.6813

  free energy =  -0.179653766057E+04  energy without entropy=  -0.179653583451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2595: real time      0.2612
  RMM-DIIS:  cpu time      1.0481: real time      1.0555
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4420: real time      1.4519

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.5974798E-05  (-0.8837376E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2292251 magnetization 

  free energy =  -0.179653766655E+04  energy without entropy=  -0.179653569271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0598
    FORLOC:  cpu time      0.0422: real time      0.0423
    FORNL :  cpu time      0.6164: real time      0.6255
    FORCOR:  cpu time      0.1075: real time      0.1080
    FORHAR:  cpu time      0.0525: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53766655 eV

  energy  without entropy=    -1796.53569271  energy(sigma->0) =    -1796.53667963
 
 d Force =-0.3169872E-01[-0.105E+00, 0.420E-01]  d Energy =-0.3149255E-01-0.206E-03
 d Force =-0.6842421E+00[-0.102E+01,-0.346E+00]  d Ewald  =-0.6842861E+00 0.440E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0890


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.434113    1.183008
  FORCE total and by dimension   20.490307    2.712395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.537667  see above
  kinetic energy EKIN   =        14.148239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389428 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1876: real time      0.2164
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135955.47 KBytes
  max/ min on nodes  :       6977.55       4302.84

    ORTHCH:  cpu time      0.2327: real time      0.2339
     LOOP+:  cpu time      9.0949: real time      9.2058


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8005: real time      2.8198
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9252: real time      2.9452

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4104569E-01  (-0.4095169E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2277880 magnetization 

  free energy =  -0.179649661488E+04  energy without entropy=  -0.179649480104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0253: real time      1.0324
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2528668E-02  (-0.3180396E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2273632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326

  free energy =  -0.179649914355E+04  energy without entropy=  -0.179649770500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2327
  RMM-DIIS:  cpu time      1.2009: real time      1.2107
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6261

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.6459419E-03  (-0.6869973E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2283379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536  0.6536

  free energy =  -0.179649978949E+04  energy without entropy=  -0.179649811353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.9555: real time      0.9622
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3150: real time      1.3240

 eigenvalue-minimisations  :  1378
 total energy-change (2. order) :-0.8624382E-05  (-0.8417869E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.2283379 magnetization 

  free energy =  -0.179649979811E+04  energy without entropy=  -0.179649820212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6186: real time      0.6220
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.49979811 eV

  energy  without entropy=    -1796.49820212  energy(sigma->0) =    -1796.49900012
 
 d Force =-0.3800200E-01[-0.111E+00, 0.354E-01]  d Energy =-0.3786843E-01-0.134E-03
 d Force =-0.6776217E+00[-0.101E+01,-0.341E+00]  d Ewald  =-0.6777122E+00 0.905E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.422417    1.186148
  FORCE total and by dimension   20.544692    2.701700
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.499798  see above
  kinetic energy EKIN   =        14.110261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389537 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1924: real time      0.1991
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.73 KBytes
  max/ min on nodes  :       6979.41       4304.25

    ORTHCH:  cpu time      0.2211: real time      0.2224
     LOOP+:  cpu time      8.6720: real time      8.7423


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7737: real time      2.7930
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8977: real time      2.9180

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4634425E-01  (-0.3882261E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2260997 magnetization 

  free energy =  -0.179645344524E+04  energy without entropy=  -0.179645220538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      1.0242: real time      1.0314
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0645: real time      0.0651
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.4562: real time      1.4663

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2356392E-02  (-0.2962485E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2269922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7336
  0.7336

  free energy =  -0.179645580163E+04  energy without entropy=  -0.179645427154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0896
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2494: real time      0.2510
  RMM-DIIS:  cpu time      1.2040: real time      1.2133
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6641: real time      1.6761

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.6064940E-03  (-0.6405804E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2264098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.7251  0.7251

  free energy =  -0.179645640813E+04  energy without entropy=  -0.179645504967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0722
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2723: real time      0.2741
  RMM-DIIS:  cpu time      0.9878: real time      0.9949
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4020: real time      1.4117

 eigenvalue-minimisations  :  1383
 total energy-change (2. order) : 0.8098577E-06  (-0.7993046E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2264098 magnetization 

  free energy =  -0.179645640732E+04  energy without entropy=  -0.179645499175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5799: real time      0.5831
    FORCOR:  cpu time      0.1044: real time      0.1049
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.45640732 eV

  energy  without entropy=    -1796.45499175  energy(sigma->0) =    -1796.45569953
 
 d Force =-0.4352163E-01[-0.117E+00, 0.296E-01]  d Energy =-0.4339079E-01-0.131E-03
 d Force =-0.6699241E+00[-0.101E+01,-0.334E+00]  d Ewald  =-0.6700509E+00 0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.391601    1.189838
  FORCE total and by dimension   20.608602    2.675971
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.456407  see above
  kinetic energy EKIN   =        14.066773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389634 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1917: real time      0.1994
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.43 KBytes
  max/ min on nodes  :       6978.35       4305.39

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.7659: real time      8.8540


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0807
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8283: real time      2.8505
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9723: real time      2.9954

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5068358E-01  (-0.3332346E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2244541 magnetization 

  free energy =  -0.179640572454E+04  energy without entropy=  -0.179640457930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0284: real time      1.0355
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247646E-02  (-0.2809245E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2241473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347

  free energy =  -0.179640797219E+04  energy without entropy=  -0.179640710468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2468: real time      1.2557
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6577: real time      1.6694

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5910205E-03  (-0.6252746E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2246790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041  0.7041

  free energy =  -0.179640856321E+04  energy without entropy=  -0.179640758269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      0.9503: real time      0.9581
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3055: real time      1.3159

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) : 0.2400484E-05  (-0.7481503E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2246790 magnetization 

  free energy =  -0.179640856081E+04  energy without entropy=  -0.179640758588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5783: real time      0.5819
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.40856081 eV

  energy  without entropy=    -1796.40758588  energy(sigma->0) =    -1796.40807335
 
 d Force =-0.4789591E-01[-0.120E+00, 0.246E-01]  d Energy =-0.4784651E-01-0.494E-04
 d Force =-0.6613918E+00[-0.997E+00,-0.326E+00]  d Ewald  =-0.6615702E+00 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.341872    1.194164
  FORCE total and by dimension   20.683522    2.635494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.408561  see above
  kinetic energy EKIN   =        14.018930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389631 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2052: real time      0.2118
    FEWALD:  cpu time      0.0137: real time      0.0137

 real space projection operators:
  total allocation   :     135932.96 KBytes
  max/ min on nodes  :       6979.24       4304.95

    ORTHCH:  cpu time      0.2498: real time      0.2516
     LOOP+:  cpu time      8.7611: real time      8.8335


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.6534: real time      3.6784
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0656
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7917: real time      3.8177

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5310290E-01  (-0.3101374E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2221494 magnetization 

  free energy =  -0.179635546031E+04  energy without entropy=  -0.179635488315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1192: real time      0.1201
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2765: real time      0.2793
  RMM-DIIS:  cpu time      1.1043: real time      1.1120
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6337: real time      1.6457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2088881E-02  (-0.2646370E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2228907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  0.7506

  free energy =  -0.179635754919E+04  energy without entropy=  -0.179635683517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2497: real time      0.2512
  RMM-DIIS:  cpu time      1.2634: real time      1.2724
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6996: real time      1.7113

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5918854E-03  (-0.6154832E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2227274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  0.7920  0.7920

  free energy =  -0.179635814108E+04  energy without entropy=  -0.179635747291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2413: real time      0.2428
  RMM-DIIS:  cpu time      0.9869: real time      0.9941
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3577: real time      1.3672

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) : 0.1088724E-04  (-0.7523688E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.2227274 magnetization 

  free energy =  -0.179635813019E+04  energy without entropy=  -0.179635747365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5933: real time      0.5968
    FORCOR:  cpu time      0.1042: real time      0.2685
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.35813019 eV

  energy  without entropy=    -1796.35747365  energy(sigma->0) =    -1796.35780192
 
 d Force =-0.5050778E-01[-0.122E+00, 0.213E-01]  d Energy =-0.5043062E-01-0.772E-04
 d Force =-0.6529211E+00[-0.987E+00,-0.319E+00]  d Ewald  =-0.6531391E+00 0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.274520    1.199036
  FORCE total and by dimension   20.767910    2.580974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.358130  see above
  kinetic energy EKIN   =        13.968490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389640 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1849: real time      0.9870
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135944.16 KBytes
  max/ min on nodes  :       6978.34       4304.93

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      9.8370: real time     10.8727


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7988: real time      2.8185
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9421

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5385722E-01  (-0.3542963E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2201683 magnetization 

  free energy =  -0.179630428385E+04  energy without entropy=  -0.179630388694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0537: real time      1.0619
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4626: real time      1.4734

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2224240E-02  (-0.2712553E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2204551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  0.7518

  free energy =  -0.179630650809E+04  energy without entropy=  -0.179630621280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2809: real time      0.2825
  RMM-DIIS:  cpu time      1.2557: real time      1.2707
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0714: real time      0.0718
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7589: real time      1.7768

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6418571E-03  (-0.6554575E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2207445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  0.7790  0.7790

  free energy =  -0.179630714995E+04  energy without entropy=  -0.179630683754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      0.9598: real time      0.9703
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3157: real time      1.3286

 eigenvalue-minimisations  :  1385
 total energy-change (2. order) :-0.1068773E-05  (-0.7874806E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.2207445 magnetization 

  free energy =  -0.179630715102E+04  energy without entropy=  -0.179630682114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0629: real time      0.0633
    FORLOC:  cpu time      0.0528: real time      0.0529
    FORNL :  cpu time      0.5957: real time      0.5990
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30715102 eV

  energy  without entropy=    -1796.30682114  energy(sigma->0) =    -1796.30698608
 
 d Force =-0.5107675E-01[-0.122E+00, 0.199E-01]  d Energy =-0.5097917E-01-0.976E-04
 d Force =-0.6448972E+00[-0.979E+00,-0.311E+00]  d Ewald  =-0.6451519E+00 0.255E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.188488    1.204071
  FORCE total and by dimension   20.855114    2.605760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.307151  see above
  kinetic energy EKIN   =        13.917490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389661 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   365.007
 mean temperature <T/S>/<1/S>  :   365.007

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1943: real time      0.2076
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135956.84 KBytes
  max/ min on nodes  :       6977.33       4309.80

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.8440: real time      8.9300


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8139: real time      2.8353
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9382: real time      2.9605

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5210394E-01  (-0.3170688E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2184731 magnetization 

  free energy =  -0.179625504601E+04  energy without entropy=  -0.179625492315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0736: real time      1.0814
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4971

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2026341E-02  (-0.2371249E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2187741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.179625707235E+04  energy without entropy=  -0.179625693476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.2259: real time      1.2351
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6398: real time      1.6527

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5862516E-03  (-0.5943533E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2187355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  0.8244  0.8244

  free energy =  -0.179625765860E+04  energy without entropy=  -0.179625752348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2337
  RMM-DIIS:  cpu time      0.9598: real time      0.9665
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3207: real time      1.3296

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) :-0.1126077E-04  (-0.7316438E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2187355 magnetization 

  free energy =  -0.179625766986E+04  energy without entropy=  -0.179625753868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0807: real time      0.0812
    FORLOC:  cpu time      0.0550: real time      0.0552
    FORNL :  cpu time      0.5783: real time      0.5819
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.25766986 eV

  energy  without entropy=    -1796.25753868  energy(sigma->0) =    -1796.25760427
 
 d Force =-0.4954219E-01[-0.120E+00, 0.208E-01]  d Energy =-0.4948116E-01-0.610E-04
 d Force =-0.6384262E+00[-0.972E+00,-0.305E+00]  d Ewald  =-0.6387079E+00 0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.211813    1.209064
  FORCE total and by dimension   20.941594    2.675688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.257670  see above
  kinetic energy EKIN   =        13.868026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389644 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1915: real time      0.1988
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.98 KBytes
  max/ min on nodes  :       6976.47       4310.48

    ORTHCH:  cpu time      0.2214: real time      0.2226
     LOOP+:  cpu time      8.7689: real time      8.8414


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.4563: real time      3.4793
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.5810: real time      3.6049

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4817505E-01  (-0.3813047E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2161951 magnetization 

  free energy =  -0.179620948355E+04  energy without entropy=  -0.179620944418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0291: real time      1.0359
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4484

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2110303E-02  (-0.2337757E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2164838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964

  free energy =  -0.179621159385E+04  energy without entropy=  -0.179621155944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2107: real time      1.2196
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6294

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5635627E-03  (-0.5659467E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2166797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  0.7566  0.7566

  free energy =  -0.179621215741E+04  energy without entropy=  -0.179621212244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.9117: real time      0.9182
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2681: real time      1.2768

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.2267680E-04  (-0.6854791E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.2166797 magnetization 

  free energy =  -0.179621218009E+04  energy without entropy=  -0.179621214329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0530
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5870
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.21218009 eV

  energy  without entropy=    -1796.21214329  energy(sigma->0) =    -1796.21216169
 
 d Force =-0.4565194E-01[-0.115E+00, 0.236E-01]  d Energy =-0.4548977E-01-0.162E-03
 d Force =-0.6342647E+00[-0.967E+00,-0.301E+00]  d Ewald  =-0.6345578E+00 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.363423    1.213450
  FORCE total and by dimension   21.017579    2.725808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.212180  see above
  kinetic energy EKIN   =        13.822444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389736 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1940: real time      0.2016
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.19 KBytes
  max/ min on nodes  :       6975.41       4311.36

    ORTHCH:  cpu time      0.2222: real time      0.2236
     LOOP+:  cpu time      9.2539: real time      9.3250


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7044: real time      2.7240
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8291: real time      2.8496

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4186734E-01  (-0.3484102E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2138701 magnetization 

  free energy =  -0.179617029007E+04  energy without entropy=  -0.179617028298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2303
  RMM-DIIS:  cpu time      1.0911: real time      1.0992
    ORTHCH:  cpu time      0.0552: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5022: real time      1.5136

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2042827E-02  (-0.2176303E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2141448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6407

  free energy =  -0.179617233289E+04  energy without entropy=  -0.179617232560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2455: real time      0.2476
  RMM-DIIS:  cpu time      1.4082: real time      1.4187
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0641: real time      0.0644
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8520: real time      1.8658

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5429221E-03  (-0.5427966E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2142330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290  0.7290

  free energy =  -0.179617287582E+04  energy without entropy=  -0.179617286846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2583: real time      0.2602
  RMM-DIIS:  cpu time      0.9759: real time      0.9830
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.3705: real time      1.3805

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3167370E-04  (-0.6251012E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2142330 magnetization 

  free energy =  -0.179617290749E+04  energy without entropy=  -0.179617290015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0614
    FORLOC:  cpu time      0.0435: real time      0.0437
    FORNL :  cpu time      0.6312: real time      0.6403
    FORCOR:  cpu time      0.1079: real time      0.1083
    FORHAR:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.17290749 eV

  energy  without entropy=    -1796.17290015  energy(sigma->0) =    -1796.17290382
 
 d Force =-0.3951021E-01[-0.108E+00, 0.291E-01]  d Energy =-0.3927260E-01-0.238E-03
 d Force =-0.6337315E+00[-0.967E+00,-0.300E+00]  d Ewald  =-0.6340370E+00 0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.464718    1.217233
  FORCE total and by dimension   21.083101    2.751887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.172907  see above
  kinetic energy EKIN   =        13.782993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.389915 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2261: real time      0.2677
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135943.55 KBytes
  max/ min on nodes  :       6973.69       4312.05

    ORTHCH:  cpu time      0.2379: real time      0.2394
     LOOP+:  cpu time      9.0269: real time      9.1411


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8642: real time      2.8842
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9914: real time      3.0123

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3395487E-01  (-0.3855212E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2113152 magnetization 

  free energy =  -0.179613892095E+04  energy without entropy=  -0.179613891994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0654
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0350: real time      1.0432
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4640

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2218405E-02  (-0.2353875E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2117801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.179614113935E+04  energy without entropy=  -0.179614113839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2197: real time      1.2285
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6413

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5551277E-03  (-0.5519345E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2119984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198  0.7198

  free energy =  -0.179614169448E+04  energy without entropy=  -0.179614169349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0898
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2605: real time      0.2621
  RMM-DIIS:  cpu time      0.9273: real time      0.9353
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3276: real time      1.3554

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.3828821E-04  (-0.6891682E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2119984 magnetization 

  free energy =  -0.179614173277E+04  energy without entropy=  -0.179614173173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5843
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.14173277 eV

  energy  without entropy=    -1796.14173173  energy(sigma->0) =    -1796.14173225
 
 d Force =-0.3146017E-01[-0.993E-01, 0.364E-01]  d Energy =-0.3117472E-01-0.285E-03
 d Force =-0.6380234E+00[-0.972E+00,-0.304E+00]  d Ewald  =-0.6383258E+00 0.302E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.513587    1.219836
  FORCE total and by dimension   21.128185    2.749644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.141733  see above
  kinetic energy EKIN   =        13.751565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.390168 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1928: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135957.27 KBytes
  max/ min on nodes  :       6975.26       4313.96

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7417: real time      8.8350


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8296: real time      2.8500
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9560: real time      2.9773

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2421684E-01  (-0.3276462E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2092257 magnetization 

  free energy =  -0.179611747764E+04  energy without entropy=  -0.179611747754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0918: real time      1.0997
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5030: real time      1.5134

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038467E-02  (-0.2133608E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2094640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.179611951611E+04  energy without entropy=  -0.179611951600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.2297: real time      1.2388
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6412: real time      1.6531

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5534375E-03  (-0.5510437E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2094639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648  0.6648

  free energy =  -0.179612006955E+04  energy without entropy=  -0.179612006944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2326
  RMM-DIIS:  cpu time      0.8710: real time      0.8777
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2277: real time      1.2399

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3671409E-04  (-0.5827425E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.2094639 magnetization 

  free energy =  -0.179612010626E+04  energy without entropy=  -0.179612010615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.12010626 eV

  energy  without entropy=    -1796.12010615  energy(sigma->0) =    -1796.12010621
 
 d Force =-0.2191185E-01[-0.893E-01, 0.455E-01]  d Energy =-0.2162651E-01-0.285E-03
 d Force =-0.6484031E+00[-0.983E+00,-0.314E+00]  d Ewald  =-0.6486954E+00 0.292E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0933


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.648577    1.221232
  FORCE total and by dimension   21.152365    2.754235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.120106  see above
  kinetic energy EKIN   =        13.729656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.390450 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1837: real time      0.2104
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135946.98 KBytes
  max/ min on nodes  :       6975.89       4316.74

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.6679: real time      8.7783


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7068: real time      2.7275
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8306: real time      2.8523

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1387056E-01  (-0.3908646E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2064805 magnetization 

  free energy =  -0.179610619899E+04  energy without entropy=  -0.179610619898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0246: real time      1.0324
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2108624E-02  (-0.2221375E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2068233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.179610830761E+04  energy without entropy=  -0.179610830760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.2985: real time      1.3083
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7190: real time      1.7317

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5091707E-03  (-0.5041070E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2069408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.179610881678E+04  energy without entropy=  -0.179610881677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0725
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.4350: real time      0.4383
  RMM-DIIS:  cpu time      0.9242: real time      0.9312
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5040: real time      1.5155

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3694953E-04  (-0.6311935E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.2069408 magnetization 

  free energy =  -0.179610885373E+04  energy without entropy=  -0.179610885372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0405: real time      0.0407
    FORNL :  cpu time      0.6131: real time      0.6168
    FORCOR:  cpu time      0.1052: real time      0.1061
    FORHAR:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.10885373 eV

  energy  without entropy=    -1796.10885372  energy(sigma->0) =    -1796.10885373
 
 d Force =-0.1157231E-01[-0.787E-01, 0.555E-01]  d Energy =-0.1125253E-01-0.320E-03
 d Force =-0.6659993E+00[-0.100E+01,-0.330E+00]  d Ewald  =-0.6662693E+00 0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0957


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.779369    1.221217
  FORCE total and by dimension   21.152102    2.756004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.108854  see above
  kinetic energy EKIN   =        13.718054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.390800 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1932: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135935.45 KBytes
  max/ min on nodes  :       6976.49       4317.52

    ORTHCH:  cpu time      0.2313: real time      0.2326
     LOOP+:  cpu time      8.9121: real time      9.0036


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8264: real time      2.8461
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0700: real time      0.0706
    MIXING:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      2.9776: real time      2.9986

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3334959E-02  (-0.3197105E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2041227 magnetization 

  free energy =  -0.179610548182E+04  energy without entropy=  -0.179610548182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1033
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2508: real time      0.2524
  RMM-DIIS:  cpu time      1.0295: real time      1.0366
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5064: real time      1.5164

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1937558E-02  (-0.2041538E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2040581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.179610741938E+04  energy without entropy=  -0.179610741938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2882: real time      0.2898
  RMM-DIIS:  cpu time      1.2271: real time      1.2359
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6959: real time      1.7074

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4872293E-03  (-0.4813404E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2038717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996  0.6996

  free energy =  -0.179610790661E+04  energy without entropy=  -0.179610790661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      0.8616: real time      0.8690
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2205: real time      1.2301

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3473989E-04  (-0.5771955E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.2038717 magnetization 

  free energy =  -0.179610794135E+04  energy without entropy=  -0.179610794135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0689: real time      0.0695
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5921
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.10794135 eV

  energy  without entropy=    -1796.10794135  energy(sigma->0) =    -1796.10794135
 
 d Force =-0.1214360E-02[-0.683E-01, 0.659E-01]  d Energy =-0.9123815E-03-0.302E-03
 d Force =-0.6915644E+00[-0.103E+01,-0.354E+00]  d Ewald  =-0.6917943E+00 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.857070    1.219834
  FORCE total and by dimension   21.128142    2.733075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.107941  see above
  kinetic energy EKIN   =        13.716777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.391165 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1846: real time      0.2299
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135935.62 KBytes
  max/ min on nodes  :       6979.09       4319.91

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.7546: real time      8.8686


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7880: real time      2.8073
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9107: real time      2.9308

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6056987E-02  (-0.3124155E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.2003201 magnetization 

  free energy =  -0.179611396360E+04  energy without entropy=  -0.179611396360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0272: real time      1.0343
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4496

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2136937E-02  (-0.2262532E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.2008373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345

  free energy =  -0.179611610054E+04  energy without entropy=  -0.179611610054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2397: real time      0.2414
  RMM-DIIS:  cpu time      1.2410: real time      1.2510
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6616: real time      1.6744

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5649126E-03  (-0.5672331E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.2011485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799  0.6799

  free energy =  -0.179611666545E+04  energy without entropy=  -0.179611666545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2312
  RMM-DIIS:  cpu time      0.9237: real time      0.9305
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2801: real time      1.2896

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3360598E-04  (-0.6315616E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.2011485 magnetization 

  free energy =  -0.179611669905E+04  energy without entropy=  -0.179611669905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5757: real time      0.5790
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.11669905 eV

  energy  without entropy=    -1796.11669905  energy(sigma->0) =    -1796.11669905
 
 d Force = 0.8460921E-02[-0.588E-01, 0.757E-01]  d Energy = 0.8757703E-02-0.297E-03
 d Force =-0.7251817E+00[-0.106E+01,-0.386E+00]  d Ewald  =-0.7253808E+00 0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.882972    1.217130
  FORCE total and by dimension   21.081304    2.900303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.116699  see above
  kinetic energy EKIN   =        13.725142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.391557 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1895: real time      0.2032
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.06 KBytes
  max/ min on nodes  :       6977.45       4322.19

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.6272: real time      8.7047


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7504: real time      2.7702
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8726: real time      2.8931

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1444425E-01  (-0.3919826E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1981421 magnetization 

  free energy =  -0.179613110969E+04  energy without entropy=  -0.179613110969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0218: real time      1.0294
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4461

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2231926E-02  (-0.2340860E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1980956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.179613334162E+04  energy without entropy=  -0.179613334162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.2209: real time      1.2300
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6426

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5753101E-03  (-0.5706354E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1979340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950  0.6950

  free energy =  -0.179613391693E+04  energy without entropy=  -0.179613391693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2264: real time      0.2282
  RMM-DIIS:  cpu time      0.8800: real time      0.8868
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2344: real time      1.2437

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.4131145E-04  (-0.6545816E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1979340 magnetization 

  free energy =  -0.179613395824E+04  energy without entropy=  -0.179613395824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.13395824 eV

  energy  without entropy=    -1796.13395824  energy(sigma->0) =    -1796.13395824
 
 d Force = 0.1691803E-01[-0.507E-01, 0.845E-01]  d Energy = 0.1725919E-01-0.341E-03
 d Force =-0.7659824E+00[-0.111E+01,-0.425E+00]  d Ewald  =-0.7661478E+00 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.863259    1.213437
  FORCE total and by dimension   21.017342    3.029417
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.133958  see above
  kinetic energy EKIN   =        13.741943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.392015 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1826: real time      0.2336
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.08 KBytes
  max/ min on nodes  :       6976.98       4323.97

    ORTHCH:  cpu time      0.2560: real time      0.2581
     LOOP+:  cpu time      8.5443: real time      8.6674


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time      3.1426: real time      3.1682
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0582: real time      0.0586
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2836: real time      3.3102

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2128265E-01  (-0.3548069E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1946980 magnetization 

  free energy =  -0.179615519958E+04  energy without entropy=  -0.179615519958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2462: real time      0.2477
  RMM-DIIS:  cpu time      1.0674: real time      1.0748
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0003: real time      0.0091
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5009: real time      1.5200

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2154877E-02  (-0.2288963E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1950226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179615735446E+04  energy without entropy=  -0.179615735446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2379: real time      0.2394
  RMM-DIIS:  cpu time      1.2418: real time      1.2525
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6640: real time      1.6774

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5528150E-03  (-0.5526795E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1951472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820  0.6820

  free energy =  -0.179615790727E+04  energy without entropy=  -0.179615790727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2901: real time      0.2941
  RMM-DIIS:  cpu time      0.9286: real time      0.9350
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3460: real time      1.3572

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3469932E-04  (-0.6578769E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1951472 magnetization 

  free energy =  -0.179615794197E+04  energy without entropy=  -0.179615794197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6068: real time      0.6102
    FORCOR:  cpu time      0.1068: real time      0.1072
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.15794197 eV

  energy  without entropy=    -1796.15794197  energy(sigma->0) =    -1796.15794197
 
 d Force = 0.2364031E-01[-0.444E-01, 0.917E-01]  d Energy = 0.2398373E-01-0.343E-03
 d Force =-0.8121290E+00[-0.115E+01,-0.470E+00]  d Ewald  =-0.8122540E+00 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.803418    1.209166
  FORCE total and by dimension   20.943368    3.123529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.157942  see above
  kinetic energy EKIN   =        13.765456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.392486 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   356.082
 mean temperature <T/S>/<1/S>  :   356.082

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1942: real time      0.2339
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135935.33 KBytes
  max/ min on nodes  :       6975.99       4327.02

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      9.1881: real time      9.3073


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7524: real time      2.7723
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8770: real time      2.8978

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2582202E-01  (-0.3059563E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1920205 magnetization 

  free energy =  -0.179618372929E+04  energy without entropy=  -0.179618372929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0642
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0576: real time      1.0684
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4698: real time      1.4872

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2204675E-02  (-0.2329583E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1919428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.179618593396E+04  energy without entropy=  -0.179618593396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2280: real time      1.2367
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6510

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.6102081E-03  (-0.6074729E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1917064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.179618654417E+04  energy without entropy=  -0.179618654417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8928: real time      0.8990
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2495: real time      1.2578

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3795198E-04  (-0.6656981E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1917064 magnetization 

  free energy =  -0.179618658212E+04  energy without entropy=  -0.179618658212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6236: real time      0.6268
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.18658212 eV

  energy  without entropy=    -1796.18658212  energy(sigma->0) =    -1796.18658212
 
 d Force = 0.2823727E-01[-0.405E-01, 0.969E-01]  d Energy = 0.2864015E-01-0.403E-03
 d Force =-0.8609138E+00[-0.120E+01,-0.519E+00]  d Ewald  =-0.8610057E+00 0.919E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.711857    1.204560
  FORCE total and by dimension   20.863594    3.187120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.186582  see above
  kinetic energy EKIN   =        13.793566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.393016 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1933: real time      0.1996
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.87 KBytes
  max/ min on nodes  :       6976.68       4323.48

    ORTHCH:  cpu time      0.2229: real time      0.2244
     LOOP+:  cpu time      8.6231: real time      8.6978


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8516: real time      2.8716
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9754: real time      2.9963

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2841902E-01  (-0.3628560E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1885167 magnetization 

  free energy =  -0.179621496319E+04  energy without entropy=  -0.179621496319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0256: real time      1.0327
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2163293E-02  (-0.2310959E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1888136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590

  free energy =  -0.179621712649E+04  energy without entropy=  -0.179621712649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2178: real time      1.2266
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6404

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5444405E-03  (-0.5421413E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1888746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181  0.7181

  free energy =  -0.179621767093E+04  energy without entropy=  -0.179621767093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      0.8879: real time      0.8944
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2426: real time      1.2516

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3256540E-04  (-0.6593743E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1888746 magnetization 

  free energy =  -0.179621770349E+04  energy without entropy=  -0.179621770349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5837
    FORCOR:  cpu time      0.1022: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.21770349 eV

  energy  without entropy=    -1796.21770349  energy(sigma->0) =    -1796.21770349
 
 d Force = 0.3077531E-01[-0.383E-01, 0.999E-01]  d Energy = 0.3112137E-01-0.346E-03
 d Force =-0.9084865E+00[-0.125E+01,-0.567E+00]  d Ewald  =-0.9085549E+00 0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.601821    1.200018
  FORCE total and by dimension   20.784919    3.224918
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.217703  see above
  kinetic energy EKIN   =        13.824227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.393476 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1989: real time      0.2203
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135949.86 KBytes
  max/ min on nodes  :       6979.53       4325.72

    ORTHCH:  cpu time      0.2648: real time      0.2666
     LOOP+:  cpu time      8.6809: real time      8.7631


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0643
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.2643: real time      3.2940
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0695: real time      0.0700
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.4136: real time      3.4446

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2917128E-01  (-0.3388428E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1860887 magnetization 

  free energy =  -0.179624684221E+04  energy without entropy=  -0.179624684221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0893
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2774: real time      0.2796
  RMM-DIIS:  cpu time      1.2188: real time      1.2297
    ORTHCH:  cpu time      0.0672: real time      0.0683
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0687: real time      0.0691
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7368: real time      1.7525

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2111853E-02  (-0.2212807E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1859609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.179624895406E+04  energy without entropy=  -0.179624895406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0833
    SETDIJ:  cpu time      0.0156: real time      0.0156
    EDDIAG:  cpu time      0.2809: real time      0.2836
  RMM-DIIS:  cpu time      1.4406: real time      1.4538
    ORTHCH:  cpu time      0.0670: real time      0.0677
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0687: real time      0.0695
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9573: real time      1.9755

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5150034E-03  (-0.5104468E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1857450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800  0.6800

  free energy =  -0.179624946907E+04  energy without entropy=  -0.179624946907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2809: real time      0.2836
  RMM-DIIS:  cpu time      1.0604: real time      1.0706
    ORTHCH:  cpu time      0.0665: real time      0.0670
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4892: real time      1.5033

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.4002258E-04  (-0.6278550E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1857450 magnetization 

  free energy =  -0.179624950909E+04  energy without entropy=  -0.179624950909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0702: real time      0.0753
    FORLOC:  cpu time      0.0500: real time      0.0502
    FORNL :  cpu time      0.7292: real time      0.7334
    FORCOR:  cpu time      0.1244: real time      0.1249
    FORHAR:  cpu time      0.0626: real time      0.0628
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.24950909 eV

  energy  without entropy=    -1796.24950909  energy(sigma->0) =    -1796.24950909
 
 d Force = 0.3151735E-01[-0.381E-01, 0.101E+00]  d Energy = 0.3180560E-01-0.288E-03
 d Force =-0.9504397E+00[-0.129E+01,-0.610E+00]  d Ewald  =-0.9504922E+00 0.525E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0878


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481720    1.195996
  FORCE total and by dimension   20.715257    3.237489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.249509  see above
  kinetic energy EKIN   =        13.855657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.393852 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2685: real time      0.3149
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135951.41 KBytes
  max/ min on nodes  :       6981.23       4327.96

    ORTHCH:  cpu time      0.2851: real time      0.2869
     LOOP+:  cpu time     10.3100: real time     10.4522


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0645
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      2.9921: real time      3.0171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1284: real time      3.1544

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2822307E-01  (-0.3765817E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1825515 magnetization 

  free energy =  -0.179627769214E+04  energy without entropy=  -0.179627769214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2421: real time      0.2442
  RMM-DIIS:  cpu time      1.0618: real time      1.0702
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5149: real time      1.5265

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2287290E-02  (-0.2408367E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1829828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6477
  0.6477

  free energy =  -0.179627997943E+04  energy without entropy=  -0.179627997943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2669: real time      1.2772
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6849: real time      1.6978

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5920837E-03  (-0.5882777E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1831758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637  0.6637

  free energy =  -0.179628057151E+04  energy without entropy=  -0.179628057151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2604: real time      0.2621
  RMM-DIIS:  cpu time      0.8908: real time      0.8970
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3057: real time      1.3145

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.4133371E-04  (-0.6786080E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1831758 magnetization 

  free energy =  -0.179628061284E+04  energy without entropy=  -0.179628061284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28061284 eV

  energy  without entropy=    -1796.28061284  energy(sigma->0) =    -1796.28061284
 
 d Force = 0.3075222E-01[-0.392E-01, 0.101E+00]  d Energy = 0.3110375E-01-0.352E-03
 d Force =-0.9817089E+00[-0.132E+01,-0.644E+00]  d Ewald  =-0.9817605E+00 0.516E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.367505    1.192693
  FORCE total and by dimension   20.658049    3.233673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.280613  see above
  kinetic energy EKIN   =        13.886354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.394259 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1875: real time      0.2461
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135945.66 KBytes
  max/ min on nodes  :       6981.16       4329.02

    ORTHCH:  cpu time      0.2242: real time      0.2258
     LOOP+:  cpu time      8.9813: real time      9.1098


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7651: real time      2.7860
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8896: real time      2.9114

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2656827E-01  (-0.4138248E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1806428 magnetization 

  free energy =  -0.179630713978E+04  energy without entropy=  -0.179630713978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0762: real time      1.0836
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4905: real time      1.5007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2352398E-02  (-0.2467242E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1805079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.179630949218E+04  energy without entropy=  -0.179630949218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2300: real time      1.2387
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6412: real time      1.6524

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.6146336E-03  (-0.6106573E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1802698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752  0.6752

  free energy =  -0.179631010681E+04  energy without entropy=  -0.179631010681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8819: real time      0.8881
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2397: real time      1.2481

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.4206291E-04  (-0.7062700E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1802698 magnetization 

  free energy =  -0.179631014888E+04  energy without entropy=  -0.179631014888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5844: real time      0.5876
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.31014888 eV

  energy  without entropy=    -1796.31014888  energy(sigma->0) =    -1796.31014888
 
 d Force = 0.2923224E-01[-0.406E-01, 0.991E-01]  d Energy = 0.2953603E-01-0.304E-03
 d Force =-0.9975332E+00[-0.133E+01,-0.663E+00]  d Ewald  =-0.9975883E+00 0.552E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.268548    1.190451
  FORCE total and by dimension   20.619217    3.214994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.310149  see above
  kinetic energy EKIN   =        13.915570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.394579 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1846: real time      0.2247
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135956.55 KBytes
  max/ min on nodes  :       6981.62       4330.59

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.6049: real time      8.7055


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7270: real time      2.7467
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8530: real time      2.8734

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2532067E-01  (-0.3588058E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1774192 magnetization 

  free energy =  -0.179633542748E+04  energy without entropy=  -0.179633542748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.1455: real time      1.1533
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0649: real time      0.0653
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5782: real time      1.5891

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2068862E-02  (-0.2202510E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1779040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246

  free energy =  -0.179633749635E+04  energy without entropy=  -0.179633749635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0644
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2624: real time      0.2640
  RMM-DIIS:  cpu time      1.3393: real time      1.3486
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8005: real time      1.8127

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5312481E-03  (-0.5309388E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1781576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929  0.6929

  free energy =  -0.179633802759E+04  energy without entropy=  -0.179633802759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2466: real time      0.2481
  RMM-DIIS:  cpu time      0.9505: real time      0.9568
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3345: real time      1.3432

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3047760E-04  (-0.6388469E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1781576 magnetization 

  free energy =  -0.179633805807E+04  energy without entropy=  -0.179633805807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0409: real time      0.0410
    FORNL :  cpu time      0.6097: real time      0.6180
    FORCOR:  cpu time      0.1047: real time      0.1051
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33805807 eV

  energy  without entropy=    -1796.33805807  energy(sigma->0) =    -1796.33805807
 
 d Force = 0.2760524E-01[-0.423E-01, 0.975E-01]  d Energy = 0.2790919E-01-0.304E-03
 d Force =-0.9938496E+00[-0.132E+01,-0.664E+00]  d Ewald  =-0.9939138E+00 0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.369467    1.188674
  FORCE total and by dimension   20.588437    3.180242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.338058  see above
  kinetic energy EKIN   =        13.943183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.394875 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1857: real time      0.2245
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.55 KBytes
  max/ min on nodes  :       6982.20       4330.52

    ORTHCH:  cpu time      0.2318: real time      0.2331
     LOOP+:  cpu time      8.9529: real time      9.0589


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8556: real time      2.8767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9808: real time      3.0028

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2393401E-01  (-0.2804560E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1763754 magnetization 

  free energy =  -0.179636196160E+04  energy without entropy=  -0.179636196160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0278: real time      1.0347
    ORTHCH:  cpu time      0.0863: real time      0.0867
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0712: real time      0.0715
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4909: real time      1.5003

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2110932E-02  (-0.2255001E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1760668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  0.6264

  free energy =  -0.179636407253E+04  energy without entropy=  -0.179636407253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2462: real time      0.2479
  RMM-DIIS:  cpu time      1.2366: real time      1.2450
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6759

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6141139E-03  (-0.6154584E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1756061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307  0.7307

  free energy =  -0.179636468665E+04  energy without entropy=  -0.179636468665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2328
  RMM-DIIS:  cpu time      0.9058: real time      0.9128
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2651: real time      1.2743

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.3075500E-04  (-0.6663895E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1756061 magnetization 

  free energy =  -0.179636471740E+04  energy without entropy=  -0.179636471740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5845
    FORCOR:  cpu time      0.1036: real time      0.1039
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.36471740 eV

  energy  without entropy=    -1796.36471740  energy(sigma->0) =    -1796.36471740
 
 d Force = 0.2638072E-01[-0.432E-01, 0.959E-01]  d Energy = 0.2665933E-01-0.279E-03
 d Force =-0.9678261E+00[-0.129E+01,-0.643E+00]  d Ewald  =-0.9679074E+00 0.813E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.530233    1.187681
  FORCE total and by dimension   20.571233    3.132801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.364717  see above
  kinetic energy EKIN   =        13.969598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.395119 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1914: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.72 KBytes
  max/ min on nodes  :       6984.96       4329.55

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.7473: real time      8.8178


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7670: real time      2.7859
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8910: real time      2.9107

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2374664E-01  (-0.3753343E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1738156 magnetization 

  free energy =  -0.179638843329E+04  energy without entropy=  -0.179638843329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0749: real time      1.0819
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4891: real time      1.4986

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2127629E-02  (-0.2273419E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1740492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  0.6874

  free energy =  -0.179639056092E+04  energy without entropy=  -0.179639056092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2279: real time      0.2292
  RMM-DIIS:  cpu time      1.2156: real time      1.2241
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6366

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5644013E-03  (-0.5597708E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1741287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374  0.7374

  free energy =  -0.179639112532E+04  energy without entropy=  -0.179639112532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.9360: real time      0.9426
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2994

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.3501512E-04  (-0.6642906E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1741287 magnetization 

  free energy =  -0.179639116033E+04  energy without entropy=  -0.179639116033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.39116033 eV

  energy  without entropy=    -1796.39116033  energy(sigma->0) =    -1796.39116033
 
 d Force = 0.2617641E-01[-0.430E-01, 0.953E-01]  d Energy = 0.2644293E-01-0.267E-03
 d Force =-0.9177673E+00[-0.124E+01,-0.599E+00]  d Ewald  =-0.9178668E+00 0.996E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.659173    1.186648
  FORCE total and by dimension   20.553351    3.069860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.391160  see above
  kinetic energy EKIN   =        13.995812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.395348 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1842: real time      0.2119
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.19 KBytes
  max/ min on nodes  :       6986.41       4330.70

    ORTHCH:  cpu time      0.2228: real time      0.2243
     LOOP+:  cpu time      8.6362: real time      8.7302


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.0682: real time      3.0914
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.2005: real time      3.2246

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2497249E-01  (-0.2848098E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1727870 magnetization 

  free energy =  -0.179641609780E+04  energy without entropy=  -0.179641609780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2485: real time      0.2502
  RMM-DIIS:  cpu time      1.0752: real time      1.0824
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5140: real time      1.5242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862279E-02  (-0.1949324E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1724779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.179641796008E+04  energy without entropy=  -0.179641796008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2399: real time      0.2414
  RMM-DIIS:  cpu time      1.2490: real time      1.2575
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6727: real time      1.6838

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4893191E-03  (-0.4884966E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1722421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241  0.6241

  free energy =  -0.179641844940E+04  energy without entropy=  -0.179641844940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.8558: real time      0.8620
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2173: real time      1.2256

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3491459E-04  (-0.5324244E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1722421 magnetization 

  free energy =  -0.179641848432E+04  energy without entropy=  -0.179641848432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5882: real time      0.5914
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.41848432 eV

  energy  without entropy=    -1796.41848432  energy(sigma->0) =    -1796.41848432
 
 d Force = 0.2703559E-01[-0.417E-01, 0.958E-01]  d Energy = 0.2732398E-01-0.288E-03
 d Force =-0.8442052E+00[-0.116E+01,-0.531E+00]  d Ewald  =-0.8443212E+00 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.749733    1.185357
  FORCE total and by dimension   20.530990    2.993297
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.418484  see above
  kinetic energy EKIN   =        14.022879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.395606 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1904: real time      0.1979
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135942.90 KBytes
  max/ min on nodes  :       6989.73       4332.23

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.9583: real time      9.0289


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7584: real time      2.7776
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8818: real time      2.9018

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2663596E-01  (-0.2795024E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1706280 magnetization 

  free energy =  -0.179644508537E+04  energy without entropy=  -0.179644508537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.0671: real time      1.0741
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5043: real time      1.5138

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2059798E-02  (-0.2155124E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1709409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.179644714516E+04  energy without entropy=  -0.179644714516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.2757: real time      1.2843
    ORTHCH:  cpu time      0.0925: real time      0.0930
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0691: real time      0.0694
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7450: real time      1.7564

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5748082E-03  (-0.5732084E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1711443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204  0.6204

  free energy =  -0.179644771997E+04  energy without entropy=  -0.179644771997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2345: real time      0.2361
  RMM-DIIS:  cpu time      0.9045: real time      0.9106
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2672: real time      1.2760

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3902148E-04  (-0.6003842E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1711443 magnetization 

  free energy =  -0.179644775899E+04  energy without entropy=  -0.179644775899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6292: real time      0.6324
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0516: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.44775899 eV

  energy  without entropy=    -1796.44775899  energy(sigma->0) =    -1796.44775899
 
 d Force = 0.2905745E-01[-0.392E-01, 0.973E-01]  d Energy = 0.2927468E-01-0.217E-03
 d Force =-0.7492891E+00[-0.106E+01,-0.442E+00]  d Ewald  =-0.7494103E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.799274    1.183328
  FORCE total and by dimension   20.495834    2.897146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.447759  see above
  kinetic energy EKIN   =        14.051944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.395815 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   360.317
 mean temperature <T/S>/<1/S>  :   360.317

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1946: real time      0.2313
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.05 KBytes
  max/ min on nodes  :       6990.47       4330.70

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.7927: real time      8.8914


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7185: real time      2.7384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8414: real time      2.8622

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2979068E-01  (-0.3687476E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1699051 magnetization 

  free energy =  -0.179647751065E+04  energy without entropy=  -0.179647751065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0881
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0737: real time      1.0822
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5117: real time      1.5226

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2032600E-02  (-0.2164579E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1698453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436

  free energy =  -0.179647954325E+04  energy without entropy=  -0.179647954325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2923: real time      1.3023
    ORTHCH:  cpu time      0.0644: real time      0.0648
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0657: real time      0.0661
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7246: real time      1.7377

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5123567E-03  (-0.5108529E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1696880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  0.7087  0.7087

  free energy =  -0.179648005561E+04  energy without entropy=  -0.179648005561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.2659: real time      0.2677
  RMM-DIIS:  cpu time      0.9913: real time      0.9980
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3975: real time      1.4069

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3240336E-04  (-0.6339166E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1696880 magnetization 

  free energy =  -0.179648008801E+04  energy without entropy=  -0.179648008801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0622: real time      0.0626
    FORLOC:  cpu time      0.0443: real time      0.0445
    FORNL :  cpu time      0.7020: real time      0.7061
    FORCOR:  cpu time      0.1116: real time      0.1121
    FORHAR:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.48008801 eV

  energy  without entropy=    -1796.48008801  energy(sigma->0) =    -1796.48008801
 
 d Force = 0.3209486E-01[-0.357E-01, 0.999E-01]  d Energy = 0.3232902E-01-0.234E-03
 d Force =-0.6371723E+00[-0.940E+00,-0.334E+00]  d Ewald  =-0.6373010E+00 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0815


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.804642    1.180215
  FORCE total and by dimension   20.441926    2.782070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.480088  see above
  kinetic energy EKIN   =        14.084009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.396079 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2024: real time      0.2101
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135939.77 KBytes
  max/ min on nodes  :       6993.13       4330.62

    ORTHCH:  cpu time      0.2405: real time      0.2419
     LOOP+:  cpu time      9.0061: real time      9.0804


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9719: real time      2.9927
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0992: real time      3.1210

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3313709E-01  (-0.2314919E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1680753 magnetization 

  free energy =  -0.179651319270E+04  energy without entropy=  -0.179651319270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0313: real time      1.0384
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4547

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1901006E-02  (-0.2047621E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1689107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.179651509371E+04  energy without entropy=  -0.179651509371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2318: real time      0.2331
  RMM-DIIS:  cpu time      1.2297: real time      1.2388
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6443: real time      1.6560

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5665848E-03  (-0.5728975E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1693868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193  0.7193

  free energy =  -0.179651566029E+04  energy without entropy=  -0.179651566029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      0.8828: real time      0.8893
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2523

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2273036E-04  (-0.5705939E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1693868 magnetization 

  free energy =  -0.179651568302E+04  energy without entropy=  -0.179651568302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1037: real time      0.1063
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.51568302 eV

  energy  without entropy=    -1796.51568302  energy(sigma->0) =    -1796.51568302
 
 d Force = 0.3531952E-01[-0.325E-01, 0.103E+00]  d Energy = 0.3559501E-01-0.275E-03
 d Force =-0.5134364E+00[-0.813E+00,-0.214E+00]  d Ewald  =-0.5135567E+00 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.764295    1.175679
  FORCE total and by dimension   20.363363    2.785525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.515683  see above
  kinetic energy EKIN   =        14.119252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.396431 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1844: real time      0.2178
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135937.31 KBytes
  max/ min on nodes  :       6994.95       4330.59

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.7713: real time      8.8704


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7265: real time      2.7453
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8518: real time      2.8715

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3567552E-01  (-0.3780289E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1695114 magnetization 

  free energy =  -0.179655133581E+04  energy without entropy=  -0.179655133581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0618: real time      1.0692
    ORTHCH:  cpu time      0.0642: real time      0.0645
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4817: real time      1.4916

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2000056E-02  (-0.2143036E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1690365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

  free energy =  -0.179655333586E+04  energy without entropy=  -0.179655333586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767
    SETDIJ:  cpu time      0.0213: real time      0.0214
    EDDIAG:  cpu time      0.2703: real time      0.2721
  RMM-DIIS:  cpu time      1.2173: real time      1.2270
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.7074

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5254802E-03  (-0.5230779E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1686032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356  0.7356

  free energy =  -0.179655386135E+04  energy without entropy=  -0.179655386135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8909: real time      0.8981
    ORTHCH:  cpu time      0.0680: real time      0.0684
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2617: real time      1.2712

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2836969E-04  (-0.6188383E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1686032 magnetization 

  free energy =  -0.179655388971E+04  energy without entropy=  -0.179655388971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6201: real time      0.6239
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.55388971 eV

  energy  without entropy=    -1796.55388971  energy(sigma->0) =    -1796.55388971
 
 d Force = 0.3800557E-01[-0.298E-01, 0.106E+00]  d Energy = 0.3820669E-01-0.201E-03
 d Force =-0.3848783E+00[-0.682E+00,-0.878E-01]  d Ewald  =-0.3849866E+00 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.684126    1.169847
  FORCE total and by dimension   20.262336    2.826794
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.553890  see above
  kinetic energy EKIN   =        14.157136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.396753 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1928: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135943.14 KBytes
  max/ min on nodes  :       6995.66       4329.73

    ORTHCH:  cpu time      0.2263: real time      0.2279
     LOOP+:  cpu time      8.6737: real time      8.7434


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.0139: real time      3.0354
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1390: real time      3.1613

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3756085E-01  (-0.2463340E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1682813 magnetization 

  free energy =  -0.179659142219E+04  energy without entropy=  -0.179659142219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0258: real time      1.0333
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0525: real time      0.0533
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633925E-02  (-0.1736645E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1687627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.179659305612E+04  energy without entropy=  -0.179659305612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      1.2694: real time      1.2795
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6889: real time      1.7020

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4478424E-03  (-0.4490644E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1690338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693  0.6693

  free energy =  -0.179659350396E+04  energy without entropy=  -0.179659350396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0658
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2381: real time      0.2396
  RMM-DIIS:  cpu time      0.9499: real time      0.9637
    ORTHCH:  cpu time      0.0928: real time      0.0933
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3548: real time      1.3756

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2602427E-04  (-0.4844321E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1690338 magnetization 

  free energy =  -0.179659352998E+04  energy without entropy=  -0.179659352998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0565
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6017: real time      0.6051
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.59352998 eV

  energy  without entropy=    -1796.59352998  energy(sigma->0) =    -1796.59352998
 
 d Force = 0.3943031E-01[-0.287E-01, 0.108E+00]  d Energy = 0.3964027E-01-0.210E-03
 d Force =-0.2585077E+00[-0.555E+00, 0.378E-01]  d Ewald  =-0.2585984E+00 0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.564449    1.162666
  FORCE total and by dimension   20.137969    2.840966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.593530  see above
  kinetic energy EKIN   =        14.196399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.397131 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1948: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135947.18 KBytes
  max/ min on nodes  :       6997.59       4328.00

    ORTHCH:  cpu time      0.2275: real time      0.2289
     LOOP+:  cpu time      9.0006: real time      9.0883


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9006: real time      2.9202
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0266: real time      3.0471

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3702766E-01  (-0.2164587E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1692957 magnetization 

  free energy =  -0.179663053162E+04  energy without entropy=  -0.179663053162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0263: real time      1.0338
    ORTHCH:  cpu time      0.0837: real time      0.0842
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4718: real time      1.4818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1571801E-02  (-0.1683350E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1691017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.179663210342E+04  energy without entropy=  -0.179663210342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0107: real time      0.0113
    EDDIAG:  cpu time      0.2445: real time      0.2462
  RMM-DIIS:  cpu time      1.2156: real time      1.2247
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6530

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4256287E-03  (-0.4294602E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1688622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596  0.6596

  free energy =  -0.179663252905E+04  energy without entropy=  -0.179663252905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8500: real time      0.8569
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2067: real time      1.2158

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2135597E-04  (-0.4618695E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1688622 magnetization 

  free energy =  -0.179663255040E+04  energy without entropy=  -0.179663255040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5813: real time      0.5845
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.63255040 eV

  energy  without entropy=    -1796.63255040  energy(sigma->0) =    -1796.63255040
 
 d Force = 0.3874024E-01[-0.298E-01, 0.107E+00]  d Energy = 0.3902042E-01-0.280E-03
 d Force =-0.1414911E+00[-0.438E+00, 0.155E+00]  d Ewald  =-0.1415595E+00 0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.415628    1.154800
  FORCE total and by dimension   20.001729    2.828667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.632550  see above
  kinetic energy EKIN   =        14.234943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.397608 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1907: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135954.32 KBytes
  max/ min on nodes  :       6999.76       4327.12

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6898: real time      8.7603


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0580
    SETDIJ:  cpu time      0.0109: real time      0.0111
     EDDAV:  cpu time      2.8213: real time      2.8416
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9417: real time      2.9630

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3341244E-01  (-0.2166568E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1689252 magnetization 

  free energy =  -0.179666594149E+04  energy without entropy=  -0.179666594149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0237: real time      1.0315
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1701910E-02  (-0.1815313E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1696189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6603
  0.6603

  free energy =  -0.179666764340E+04  energy without entropy=  -0.179666764340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0579
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.3137: real time      1.3248
    ORTHCH:  cpu time      0.0682: real time      0.0687
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0669: real time      0.0674
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7471: real time      1.7611

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4906223E-03  (-0.4960213E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1699728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764  0.6764

  free energy =  -0.179666813402E+04  energy without entropy=  -0.179666813402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2671: real time      0.2689
  RMM-DIIS:  cpu time      0.9597: real time      0.9669
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3654: real time      1.3753

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2343929E-04  (-0.4965301E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1699728 magnetization 

  free energy =  -0.179666815746E+04  energy without entropy=  -0.179666815746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0615
    FORLOC:  cpu time      0.0495: real time      0.0496
    FORNL :  cpu time      0.6536: real time      0.6576
    FORCOR:  cpu time      0.1103: real time      0.1108
    FORHAR:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.66815746 eV

  energy  without entropy=    -1796.66815746  energy(sigma->0) =    -1796.66815746
 
 d Force = 0.3532812E-01[-0.339E-01, 0.105E+00]  d Energy = 0.3560705E-01-0.279E-03
 d Force =-0.4003932E-01[-0.339E+00, 0.259E+00]  d Ewald  =-0.4007873E-01 0.394E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0888


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244268    1.146482
  FORCE total and by dimension   19.857648    2.791089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.668157  see above
  kinetic energy EKIN   =        14.270057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.398101 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1926: real time      0.2213
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135957.34 KBytes
  max/ min on nodes  :       7000.48       4327.68

    ORTHCH:  cpu time      0.2419: real time      0.2432
     LOOP+:  cpu time      8.9629: real time      9.0678


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.9000: real time      2.9195
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0277: real time      3.0481

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2664763E-01  (-0.3502930E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1710137 magnetization 

  free energy =  -0.179669478164E+04  energy without entropy=  -0.179669478164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0868
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0732: real time      1.0806
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5130: real time      1.5229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944829E-02  (-0.2079468E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1708677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.179669672647E+04  energy without entropy=  -0.179669672647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2376
  RMM-DIIS:  cpu time      1.2562: real time      1.2650
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6703: real time      1.6842

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5046531E-03  (-0.5069012E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1705957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.179669723113E+04  energy without entropy=  -0.179669723113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8869: real time      0.8933
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2535

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2783029E-04  (-0.5910414E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1705957 magnetization 

  free energy =  -0.179669725896E+04  energy without entropy=  -0.179669725896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0385
    FORNL :  cpu time      0.5933: real time      0.5973
    FORCOR:  cpu time      0.1033: real time      0.1038
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.69725896 eV

  energy  without entropy=    -1796.69725896  energy(sigma->0) =    -1796.69725896
 
 d Force = 0.2875944E-01[-0.412E-01, 0.987E-01]  d Energy = 0.2910150E-01-0.342E-03
 d Force = 0.4070769E-01[-0.261E+00, 0.342E+00]  d Ewald  = 0.4070419E-01 0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.162769    1.138554
  FORCE total and by dimension   19.720330    2.729911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.697259  see above
  kinetic energy EKIN   =        14.298610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.398649 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1920: real time      0.2001
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135973.16 KBytes
  max/ min on nodes  :       7000.95       4326.66

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.8105: real time      8.8831


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7650: real time      2.8054
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8900: real time      2.9313

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1666417E-01  (-0.3435893E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1712353 magnetization 

  free energy =  -0.179671389530E+04  energy without entropy=  -0.179671389530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0299: real time      1.0367
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4622: real time      1.4716

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1999985E-02  (-0.2127575E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1721617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259

  free energy =  -0.179671589528E+04  energy without entropy=  -0.179671589528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2574: real time      1.2693
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6667: real time      1.6811

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5658206E-03  (-0.5676703E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1725502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840  0.6840

  free energy =  -0.179671646110E+04  energy without entropy=  -0.179671646110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8863: real time      0.8926
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2438: real time      1.2533

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2957840E-04  (-0.5935916E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1725502 magnetization 

  free energy =  -0.179671649068E+04  energy without entropy=  -0.179671649068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6368: real time      0.6403
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71649068 eV

  energy  without entropy=    -1796.71649068  energy(sigma->0) =    -1796.71649068
 
 d Force = 0.1901930E-01[-0.517E-01, 0.898E-01]  d Energy = 0.1923173E-01-0.212E-03
 d Force = 0.9756040E-01[-0.208E+00, 0.403E+00]  d Ewald  = 0.9757958E-01-0.192E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.157934    1.131643
  FORCE total and by dimension   19.600631    2.647854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.716491  see above
  kinetic energy EKIN   =        14.317452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.399039 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1919: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135977.73 KBytes
  max/ min on nodes  :       7001.62       4325.73

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.6629: real time      8.7557


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7785: real time      2.7976
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9024: real time      2.9224

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4232022E-02  (-0.3426188E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1742343 magnetization 

  free energy =  -0.179672069313E+04  energy without entropy=  -0.179672069313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.0278: real time      1.0348
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4532

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2066055E-02  (-0.2239029E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1742730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.179672275918E+04  energy without entropy=  -0.179672275918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0097: real time      0.0121
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2354: real time      1.2446
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6470: real time      1.6614

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5960223E-03  (-0.5995169E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1740830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454  0.7454

  free energy =  -0.179672335520E+04  energy without entropy=  -0.179672335520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      0.9091: real time      0.9160
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2682: real time      1.2774

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2474136E-04  (-0.6655691E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1740830 magnetization 

  free energy =  -0.179672337994E+04  energy without entropy=  -0.179672337994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.72337994 eV

  energy  without entropy=    -1796.72337994  energy(sigma->0) =    -1796.72337994
 
 d Force = 0.6570013E-02[-0.647E-01, 0.778E-01]  d Energy = 0.6889262E-02-0.319E-03
 d Force = 0.1288249E+00[-0.180E+00, 0.437E+00]  d Ewald  = 0.1288788E+00-0.539E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.133707    1.126466
  FORCE total and by dimension   19.510969    2.634701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.723380  see above
  kinetic energy EKIN   =        14.323894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.399486 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1924: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135981.12 KBytes
  max/ min on nodes  :       7004.16       4329.81

    ORTHCH:  cpu time      0.2234: real time      0.2251
     LOOP+:  cpu time      8.6091: real time      8.6803


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8494: real time      2.8703
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9728: real time      2.9946

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9842446E-02  (-0.2805339E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.1757207 magnetization 

  free energy =  -0.179671351276E+04  energy without entropy=  -0.179671351276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0247: real time      1.0324
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763381E-02  (-0.1906483E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.1764886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.179671527614E+04  energy without entropy=  -0.179671527614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2475: real time      1.2573
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6738

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4706784E-03  (-0.4720979E-03)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.1768589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469  0.7469

  free energy =  -0.179671574682E+04  energy without entropy=  -0.179671574682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9074: real time      0.9171
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2635: real time      1.2757

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2499458E-04  (-0.5776644E-04)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.1768589 magnetization 

  free energy =  -0.179671577181E+04  energy without entropy=  -0.179671577181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5980: real time      0.6055
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71577181 eV

  energy  without entropy=    -1796.71577181  energy(sigma->0) =    -1796.71577181
 
 d Force =-0.7932276E-02[-0.797E-01, 0.639E-01]  d Energy =-0.7608134E-02-0.324E-03
 d Force = 0.1348987E+00[-0.177E+00, 0.447E+00]  d Ewald  = 0.1349756E+00-0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.089450    1.123785
  FORCE total and by dimension   19.464528    2.598902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.715772  see above
  kinetic energy EKIN   =        14.315906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.399866 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   368.231
 mean temperature <T/S>/<1/S>  :   368.231

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1914: real time      0.2305
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135981.74 KBytes
  max/ min on nodes  :       7008.44       4327.91

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.6908: real time      8.8011


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9387: real time      2.9616
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0630: real time      3.0869

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2511375E-01  (-0.1852662E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1795190 magnetization 

  free energy =  -0.179669063306E+04  energy without entropy=  -0.179669063306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0201: real time      1.0286
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4443

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1554864E-02  (-0.1666920E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1795057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.179669218793E+04  energy without entropy=  -0.179669218793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0641
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2526: real time      1.2625
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6612: real time      1.6783

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4469323E-03  (-0.4524782E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1793287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832  0.6832

  free energy =  -0.179669263486E+04  energy without entropy=  -0.179669263486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8395: real time      0.8460
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1986: real time      1.2075

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2142172E-04  (-0.4684654E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1793287 magnetization 

  free energy =  -0.179669265628E+04  energy without entropy=  -0.179669265628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0380: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5854
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.69265628 eV

  energy  without entropy=    -1796.69265628  energy(sigma->0) =    -1796.69265628
 
 d Force =-0.2342023E-01[-0.952E-01, 0.484E-01]  d Energy =-0.2311553E-01-0.305E-03
 d Force = 0.1180262E+00[-0.197E+00, 0.433E+00]  d Ewald  = 0.1181166E+00-0.904E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.024207    1.124039
  FORCE total and by dimension   19.468929    2.541251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.692656  see above
  kinetic energy EKIN   =        14.292518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400138 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1926: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135975.99 KBytes
  max/ min on nodes  :       7008.27       4326.41

    ORTHCH:  cpu time      0.2557: real time      0.2572
     LOOP+:  cpu time      8.7327: real time      8.8124


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0647
    SETDIJ:  cpu time      0.0113: real time      0.0115
     EDDAV:  cpu time      3.0011: real time      3.0259
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0563: real time      0.0568
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.1358: real time      3.1618

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4042653E-01  (-0.3015936E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1821706 magnetization 

  free energy =  -0.179665220833E+04  energy without entropy=  -0.179665220833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2416: real time      0.2433
  RMM-DIIS:  cpu time      1.0527: real time      1.0604
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4807: real time      1.4914

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805140E-02  (-0.1911255E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1825964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038

  free energy =  -0.179665401347E+04  energy without entropy=  -0.179665401347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2336: real time      0.2352
  RMM-DIIS:  cpu time      1.2328: real time      1.2420
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0535: real time      0.0539
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6625

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4569355E-03  (-0.4572801E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1827846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  0.7119  0.7119

  free energy =  -0.179665447040E+04  energy without entropy=  -0.179665447040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.4105: real time      1.4192
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7684: real time      1.7794

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3182517E-04  (-0.5463025E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1827846 magnetization 

  free energy =  -0.179665450223E+04  energy without entropy=  -0.179665450223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5790: real time      0.5872
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.65450223 eV

  energy  without entropy=    -1796.65450223  energy(sigma->0) =    -1796.65450223
 
 d Force =-0.3848496E-01[-0.110E+00, 0.331E-01]  d Energy =-0.3815405E-01-0.331E-03
 d Force = 0.8183007E-01[-0.235E+00, 0.398E+00]  d Ewald  = 0.8192924E-01-0.992E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.939187    1.127003
  FORCE total and by dimension   19.520266    2.462715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.654502  see above
  kinetic energy EKIN   =        14.254152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400350 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1839: real time      0.2116
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135973.84 KBytes
  max/ min on nodes  :       7008.13       4326.27

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      9.3687: real time      9.4782


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7828: real time      2.8038
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9070: real time      2.9289

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5388962E-01  (-0.2334703E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1860509 magnetization 

  free energy =  -0.179660058078E+04  energy without entropy=  -0.179660058078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0294: real time      1.0375
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4436: real time      1.4543

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1887714E-02  (-0.1976261E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1860208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.179660246849E+04  energy without entropy=  -0.179660246849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2338
  RMM-DIIS:  cpu time      1.3109: real time      1.3203
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7217: real time      1.7342

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5280385E-03  (-0.5328655E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1858811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.179660299653E+04  energy without entropy=  -0.179660299653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.8602: real time      0.8671
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2173: real time      1.2266

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3568192E-04  (-0.5337183E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1858811 magnetization 

  free energy =  -0.179660303221E+04  energy without entropy=  -0.179660303221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0513
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5845: real time      0.5883
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.60303221 eV

  energy  without entropy=    -1796.60303221  energy(sigma->0) =    -1796.60303221
 
 d Force =-0.5178871E-01[-0.123E+00, 0.192E-01]  d Energy =-0.5147001E-01-0.319E-03
 d Force = 0.3102356E-01[-0.286E+00, 0.348E+00]  d Ewald  = 0.3113371E-01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.839307    1.132979
  FORCE total and by dimension   19.623764    2.495959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.603032  see above
  kinetic energy EKIN   =        14.202575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400458 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2378: real time      0.2450
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135971.83 KBytes
  max/ min on nodes  :       7007.34       4327.04

    ORTHCH:  cpu time      0.2731: real time      0.2751
     LOOP+:  cpu time      8.7309: real time      8.8047


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8977: real time      2.9221
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0218: real time      3.0472

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6414202E-01  (-0.4068907E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1893115 magnetization 

  free energy =  -0.179653885451E+04  energy without entropy=  -0.179653885451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1110
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2352: real time      0.2369
  RMM-DIIS:  cpu time      1.0485: real time      1.0566
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0631: real time      0.0635
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5316: real time      1.5426

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2184814E-02  (-0.2276151E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1897312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

  free energy =  -0.179654103932E+04  energy without entropy=  -0.179654103932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0643
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2779: real time      0.2801
  RMM-DIIS:  cpu time      1.3794: real time      1.3906
    ORTHCH:  cpu time      0.0615: real time      0.0618
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0618: real time      0.0622
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8602: real time      1.8755

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5415762E-03  (-0.5428280E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1899135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190  0.6190

  free energy =  -0.179654158090E+04  energy without entropy=  -0.179654158090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2608: real time      0.2624
  RMM-DIIS:  cpu time      0.9291: real time      0.9356
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3273: real time      1.3366

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.4020378E-04  (-0.6431736E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1899135 magnetization 

  free energy =  -0.179654162110E+04  energy without entropy=  -0.179654162110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.7496: real time      0.7537
    FORCOR:  cpu time      0.1112: real time      0.1116
    FORHAR:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.54162110 eV

  energy  without entropy=    -1796.54162110  energy(sigma->0) =    -1796.54162110
 
 d Force =-0.6178359E-01[-0.132E+00, 0.823E-02]  d Energy =-0.6141111E-01-0.372E-03
 d Force =-0.2932178E-01[-0.346E+00, 0.287E+00]  d Ewald  =-0.2921554E-01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.802232    1.141432
  FORCE total and by dimension   19.770179    2.557966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.541621  see above
  kinetic energy EKIN   =        14.141079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400542 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1888: real time      0.2273
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135964.70 KBytes
  max/ min on nodes  :       7007.41       4328.49

    ORTHCH:  cpu time      0.2330: real time      0.2345
     LOOP+:  cpu time      9.2868: real time      9.3972


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8560: real time      2.8762
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9817: real time      3.0029

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6919667E-01  (-0.2618469E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1938491 magnetization 

  free energy =  -0.179647238423E+04  energy without entropy=  -0.179647238423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.0258: real time      1.0330
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4609: real time      1.4709

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1897481E-02  (-0.2016090E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1935839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  0.5621

  free energy =  -0.179647428171E+04  energy without entropy=  -0.179647428171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.2894: real time      1.2986
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1569: real time      0.1574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8071: real time      1.8203

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5337431E-03  (-0.5388338E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1933989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  0.7212  0.7212

  free energy =  -0.179647481545E+04  energy without entropy=  -0.179647481545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8893: real time      0.8959
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2485: real time      1.2574

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2493488E-04  (-0.5953962E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1933989 magnetization 

  free energy =  -0.179647484039E+04  energy without entropy=  -0.179647484039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5863: real time      0.5897
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.47484039 eV

  energy  without entropy=    -1796.47484039  energy(sigma->0) =    -1796.47484039
 
 d Force =-0.6718380E-01[-0.136E+00, 0.151E-02]  d Energy =-0.6678072E-01-0.403E-03
 d Force =-0.9439920E-01[-0.410E+00, 0.221E+00]  d Ewald  =-0.9428785E-01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.926416    1.151602
  FORCE total and by dimension   19.946338    2.605518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.474840  see above
  kinetic energy EKIN   =        14.074235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400605 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1928: real time      0.2007
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135966.70 KBytes
  max/ min on nodes  :       7010.23       4329.07

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.8526: real time      8.9243


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7858: real time      2.8067
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9326

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6912271E-01  (-0.2586195E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1964189 magnetization 

  free energy =  -0.179640569275E+04  energy without entropy=  -0.179640569275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0279: real time      1.0352
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4403: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1858800E-02  (-0.2018543E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1971212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226

  free energy =  -0.179640755155E+04  energy without entropy=  -0.179640755155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.2235: real time      1.2326
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6323: real time      1.6441

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4953167E-03  (-0.5018317E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1976193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  0.7638  0.7638

  free energy =  -0.179640804687E+04  energy without entropy=  -0.179640804686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2282: real time      0.2300
  RMM-DIIS:  cpu time      0.8903: real time      0.8975
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2482: real time      1.2579

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.1944180E-04  (-0.6229623E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1976193 magnetization 

  free energy =  -0.179640806631E+04  energy without entropy=  -0.179640806631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5832
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0506: real time      0.0534
    MIXING:  cpu time      0.0061: real time      0.0061
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.40806631 eV

  energy  without entropy=    -1796.40806631  energy(sigma->0) =    -1796.40806631
 
 d Force =-0.6714458E-01[-0.134E+00, 0.153E-03]  d Energy =-0.6677408E-01-0.370E-03
 d Force =-0.1602878E+00[-0.474E+00, 0.153E+00]  d Ewald  =-0.1601755E+00-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1091


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.042525    1.162515
  FORCE total and by dimension   20.135350    2.639122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.408066  see above
  kinetic energy EKIN   =        14.007453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400613 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1845: real time      0.2174
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135966.99 KBytes
  max/ min on nodes  :       7011.56       4328.13

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6051: real time      8.7046


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7989: real time      2.8203
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9441

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6308066E-01  (-0.2250930E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2013703 magnetization 

  free energy =  -0.179634496620E+04  energy without entropy=  -0.179634496620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0233: real time      1.0308
    ORTHCH:  cpu time      0.0837: real time      0.0847
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0669: real time      0.0672
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4781: real time      1.4891

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619144E-02  (-0.1717532E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2011618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256

  free energy =  -0.179634658535E+04  energy without entropy=  -0.179634658535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0694
    SETDIJ:  cpu time      0.0143: real time      0.0146
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2223: real time      1.2320
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0955: real time      0.0959
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6913: real time      1.7041

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4302923E-03  (-0.4339418E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2009653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.179634701564E+04  energy without entropy=  -0.179634701564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0627
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8860: real time      0.8928
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2454: real time      1.2550

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2624792E-04  (-0.5122343E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.2009653 magnetization 

  free energy =  -0.179634704189E+04  energy without entropy=  -0.179634704189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5796: real time      0.5831
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.34704189 eV

  energy  without entropy=    -1796.34704189  energy(sigma->0) =    -1796.34704189
 
 d Force =-0.6141846E-01[-0.127E+00, 0.449E-02]  d Energy =-0.6102442E-01-0.394E-03
 d Force =-0.2246675E+00[-0.536E+00, 0.872E-01]  d Ewald  =-0.2245480E+00-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.144253    1.173440
  FORCE total and by dimension   20.324581    2.655734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.347042  see above
  kinetic energy EKIN   =        13.946388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400654 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1924: real time      0.2004
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135959.12 KBytes
  max/ min on nodes  :       7011.13       4327.31

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6771: real time      8.7510


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7989: real time      2.8233
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9221: real time      2.9475

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5191184E-01  (-0.2491559E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2043252 magnetization 

  free energy =  -0.179629510380E+04  energy without entropy=  -0.179629510379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0638
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0466: real time      1.0547
    ORTHCH:  cpu time      0.0652: real time      0.0656
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0682: real time      0.0689
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4816: real time      1.4977

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697138E-02  (-0.1806936E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2047627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291

  free energy =  -0.179629680093E+04  energy without entropy=  -0.179629680093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0652
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2747: real time      0.2767
  RMM-DIIS:  cpu time      1.3822: real time      1.3926
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8615: real time      1.8753

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4453673E-03  (-0.4443972E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2049598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023  0.7023

  free energy =  -0.179629724630E+04  energy without entropy=  -0.179629724630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2541: real time      0.2558
  RMM-DIIS:  cpu time      0.9060: real time      0.9128
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2966: real time      1.3061

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2942328E-04  (-0.4972420E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.2049598 magnetization 

  free energy =  -0.179629727572E+04  energy without entropy=  -0.179629727572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0596
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.6342: real time      0.6381
    FORCOR:  cpu time      0.1082: real time      0.1088
    FORHAR:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.29727572 eV

  energy  without entropy=    -1796.29727572  energy(sigma->0) =    -1796.29727572
 
 d Force =-0.5009390E-01[-0.115E+00, 0.144E-01]  d Energy =-0.4976616E-01-0.328E-03
 d Force =-0.2866264E+00[-0.597E+00, 0.236E-01]  d Ewald  =-0.2865045E+00-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0969: real time      0.0974


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.227741    1.183284
  FORCE total and by dimension   20.495080    2.651079
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.297276  see above
  kinetic energy EKIN   =        13.896599
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400677 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1873: real time      0.2240
    FEWALD:  cpu time      0.0225: real time      0.0226

 real space projection operators:
  total allocation   :     135961.24 KBytes
  max/ min on nodes  :       7011.65       4325.88

    ORTHCH:  cpu time      0.2333: real time      0.2349
     LOOP+:  cpu time      9.0258: real time      9.1389


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      3.0408: real time      3.0677
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0677: real time      0.0681
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1829: real time      3.2109

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3569789E-01  (-0.2583798E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.2082916 magnetization 

  free energy =  -0.179626154841E+04  energy without entropy=  -0.179626154840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0663
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2810: real time      0.2835
  RMM-DIIS:  cpu time      1.2210: real time      1.2360
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0661: real time      0.0667
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7145: real time      1.7341

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1692756E-02  (-0.1768297E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.2081340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.179626324117E+04  energy without entropy=  -0.179626324116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2710: real time      0.2730
  RMM-DIIS:  cpu time      1.3707: real time      1.3816
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0594: real time      0.0598
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8413: real time      1.8556

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4463878E-03  (-0.4467734E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.2079312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525  0.6525

  free energy =  -0.179626368756E+04  energy without entropy=  -0.179626368755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2538: real time      0.2556
  RMM-DIIS:  cpu time      0.8975: real time      0.9046
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2843: real time      1.2942

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.3355902E-04  (-0.4756491E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.2079312 magnetization 

  free energy =  -0.179626372112E+04  energy without entropy=  -0.179626372111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.6188: real time      0.6223
    FORCOR:  cpu time      0.1067: real time      0.1072
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.26372112 eV

  energy  without entropy=    -1796.26372111  energy(sigma->0) =    -1796.26372111
 
 d Force =-0.3391521E-01[-0.974E-01, 0.296E-01]  d Energy =-0.3355461E-01-0.361E-03
 d Force =-0.3473767E+00[-0.657E+00,-0.380E-01]  d Ewald  =-0.3472358E+00-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.289951    1.191493
  FORCE total and by dimension   20.637259    2.628985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.263721  see above
  kinetic energy EKIN   =        13.862915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.400806 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1964: real time      0.2037
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135954.10 KBytes
  max/ min on nodes  :       7009.67       4325.21

    ORTHCH:  cpu time      0.2348: real time      0.2363
     LOOP+:  cpu time      9.4405: real time      9.5312


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8828: real time      2.9039
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0086: real time      3.0308

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1620987E-01  (-0.2952375E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2104157 magnetization 

  free energy =  -0.179624747769E+04  energy without entropy=  -0.179624747766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0240: real time      1.0315
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1825099E-02  (-0.1897766E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2109718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.179624930279E+04  energy without entropy=  -0.179624930276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2740: real time      1.2839
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6854: real time      1.6981

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4626115E-03  (-0.4676962E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2112225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036  0.6036

  free energy =  -0.179624976540E+04  energy without entropy=  -0.179624976538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2337
  RMM-DIIS:  cpu time      0.8946: real time      0.9023
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2554: real time      1.2656

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3339653E-04  (-0.5309084E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.2112225 magnetization 

  free energy =  -0.179624979880E+04  energy without entropy=  -0.179624979877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5857
    FORCOR:  cpu time      0.1042: real time      0.1046
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.24979880 eV

  energy  without entropy=    -1796.24979877  energy(sigma->0) =    -1796.24979878
 
 d Force =-0.1429632E-01[-0.772E-01, 0.486E-01]  d Energy =-0.1392232E-01-0.374E-03
 d Force =-0.4096469E+00[-0.720E+00,-0.998E-01]  d Ewald  =-0.4094961E+00-0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.324785    1.197157
  FORCE total and by dimension   20.735372    2.588590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.249799  see above
  kinetic energy EKIN   =        13.848745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.401054 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   363.597
 mean temperature <T/S>/<1/S>  :   363.597

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1979: real time      0.2274
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135950.38 KBytes
  max/ min on nodes  :       7007.88       4325.67

    ORTHCH:  cpu time      0.2611: real time      0.2625
     LOOP+:  cpu time      8.7756: real time      8.8758


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8338: real time      2.8559
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9582: real time      2.9812

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5244830E-02  (-0.2893709E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2134446 magnetization 

  free energy =  -0.179625501023E+04  energy without entropy=  -0.179625501018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2410: real time      0.2427
  RMM-DIIS:  cpu time      1.1165: real time      1.1252
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0597: real time      0.0601
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5731: real time      1.5848

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1756462E-02  (-0.1854732E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2133722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844

  free energy =  -0.179625676669E+04  energy without entropy=  -0.179625676664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0616
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2478: real time      0.2494
  RMM-DIIS:  cpu time      1.3505: real time      1.3607
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7886: real time      1.8041

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4662313E-03  (-0.4701790E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2132822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963  0.6963

  free energy =  -0.179625723293E+04  energy without entropy=  -0.179625723287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2398: real time      0.2415
  RMM-DIIS:  cpu time      0.8870: real time      0.8936
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2587: real time      1.2679

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2254963E-04  (-0.5366969E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.2132822 magnetization 

  free energy =  -0.179625725547E+04  energy without entropy=  -0.179625725542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5952: real time      0.5987
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.25725547 eV

  energy  without entropy=    -1796.25725542  energy(sigma->0) =    -1796.25725545
 
 d Force = 0.7077692E-02[-0.557E-01, 0.698E-01]  d Energy = 0.7456677E-02-0.379E-03
 d Force =-0.4775065E+00[-0.789E+00,-0.166E+00]  d Ewald  =-0.4773331E+00-0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329275    1.199905
  FORCE total and by dimension   20.782957    2.546508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.257255  see above
  kinetic energy EKIN   =        13.855829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.401426 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2375: real time      0.2448
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.51 KBytes
  max/ min on nodes  :       7008.28       4327.24

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.9875: real time      9.0654


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8095: real time      2.8304
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9564

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2613674E-01  (-0.3383920E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2140758 magnetization 

  free energy =  -0.179628336967E+04  energy without entropy=  -0.179628336958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0855
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0289: real time      1.0365
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4636: real time      1.4751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1923900E-02  (-0.2077457E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2150906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.179628529356E+04  energy without entropy=  -0.179628529347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2130: real time      1.2220
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6369

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4692871E-03  (-0.4720022E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2157318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  0.7641  0.7641

  free energy =  -0.179628576285E+04  energy without entropy=  -0.179628576276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8787: real time      0.8853
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2370: real time      1.2460

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1883435E-04  (-0.6172842E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2157318 magnetization 

  free energy =  -0.179628578169E+04  energy without entropy=  -0.179628578160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5836
    FORCOR:  cpu time      0.1040: real time      0.1045
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.28578169 eV

  energy  without entropy=    -1796.28578160  energy(sigma->0) =    -1796.28578164
 
 d Force = 0.2819852E-01[-0.350E-01, 0.914E-01]  d Energy = 0.2852621E-01-0.328E-03
 d Force =-0.5558450E+00[-0.871E+00,-0.240E+00]  d Ewald  =-0.5556685E+00-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.303159    1.199927
  FORCE total and by dimension   20.783338    2.607630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.285782  see above
  kinetic energy EKIN   =        13.883914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.401868 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1920: real time      0.2092
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.60 KBytes
  max/ min on nodes  :       7005.75       4328.41

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6047: real time      8.6856


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.7169: real time      2.7365
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8405: real time      2.8610

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4494772E-01  (-0.3168002E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2165016 magnetization 

  free energy =  -0.179633071057E+04  energy without entropy=  -0.179633071044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0197: real time      1.0277
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1824175E-02  (-0.1981476E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2167869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.179633253475E+04  energy without entropy=  -0.179633253461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.3419: real time      1.3568
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7507: real time      1.7681

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4850828E-03  (-0.4852710E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2167767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  0.7935  0.7935

  free energy =  -0.179633301983E+04  energy without entropy=  -0.179633301969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8863: real time      0.8932
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2485

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2390661E-04  (-0.6126881E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2167767 magnetization 

  free energy =  -0.179633304374E+04  energy without entropy=  -0.179633304360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.33304374 eV

  energy  without entropy=    -1796.33304360  energy(sigma->0) =    -1796.33304367
 
 d Force = 0.4694181E-01[-0.173E-01, 0.111E+00]  d Energy = 0.4726205E-01-0.320E-03
 d Force =-0.6493756E+00[-0.970E+00,-0.329E+00]  d Ewald  =-0.6491777E+00-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.242553    1.197261
  FORCE total and by dimension   20.737177    2.615428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.333044  see above
  kinetic energy EKIN   =        13.930631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.402412 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1862: real time      0.2229
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.98 KBytes
  max/ min on nodes  :       7007.05       4329.72

    ORTHCH:  cpu time      0.2938: real time      0.2953
     LOOP+:  cpu time      8.6709: real time      8.7743


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9892: real time      3.0128
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1202: real time      3.1447

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5926221E-01  (-0.3307248E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2159065 magnetization 

  free energy =  -0.179639228204E+04  energy without entropy=  -0.179639228185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0198: real time      0.0199
    EDDIAG:  cpu time      0.2899: real time      0.2916
  RMM-DIIS:  cpu time      1.0555: real time      1.0634
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0532: real time      0.0536
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5404: real time      1.5513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2031921E-02  (-0.2159987E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2174322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850

  free energy =  -0.179639431396E+04  energy without entropy=  -0.179639431376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      1.2537: real time      1.2640
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6742: real time      1.6872

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5669377E-03  (-0.5616304E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2182798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029  0.7029

  free energy =  -0.179639488090E+04  energy without entropy=  -0.179639488070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8860: real time      0.8927
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2490: real time      1.2581

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3456842E-04  (-0.5948618E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.2182798 magnetization 

  free energy =  -0.179639491547E+04  energy without entropy=  -0.179639491528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1159: real time      0.1167
    FORHAR:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.39491547 eV

  energy  without entropy=    -1796.39491528  energy(sigma->0) =    -1796.39491537
 
 d Force = 0.6150563E-01[-0.412E-02, 0.127E+00]  d Energy = 0.6187173E-01-0.366E-03
 d Force =-0.7620499E+00[-0.109E+01,-0.435E+00]  d Ewald  =-0.7618461E+00-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.149409    1.192644
  FORCE total and by dimension   20.657194    2.569062
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.394915  see above
  kinetic energy EKIN   =        13.991831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.403084 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2143: real time      0.2493
    FEWALD:  cpu time      0.0124: real time      0.0125

 real space projection operators:
  total allocation   :     135918.78 KBytes
  max/ min on nodes  :       7003.92       4329.76

    ORTHCH:  cpu time      0.2261: real time      0.2275
     LOOP+:  cpu time      8.9882: real time      9.0922


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8104: real time      2.8306
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9375: real time      2.9585

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6837740E-01  (-0.2970437E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2177284 magnetization 

  free energy =  -0.179646325830E+04  energy without entropy=  -0.179646325807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0247: real time      1.0326
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1932792E-02  (-0.2015569E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2182963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

  free energy =  -0.179646519109E+04  energy without entropy=  -0.179646519086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2867: real time      1.2962
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6966: real time      1.7087

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5093864E-03  (-0.5030027E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2184475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679  0.6679

  free energy =  -0.179646570048E+04  energy without entropy=  -0.179646570025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8486: real time      0.8553
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2070: real time      1.2161

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.4080875E-04  (-0.5569216E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.2184475 magnetization 

  free energy =  -0.179646574129E+04  energy without entropy=  -0.179646574106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5862
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.46574129 eV

  energy  without entropy=    -1796.46574106  energy(sigma->0) =    -1796.46574117
 
 d Force = 0.7046844E-01[ 0.309E-02, 0.138E+00]  d Energy = 0.7082582E-01-0.357E-03
 d Force =-0.8962193E+00[-0.123E+01,-0.562E+00]  d Ewald  =-0.8960237E+00-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.024497    1.186733
  FORCE total and by dimension   20.554817    2.472524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.465741  see above
  kinetic energy EKIN   =        14.061939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.403802 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1920: real time      0.1989
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135913.99 KBytes
  max/ min on nodes  :       7005.41       4331.77

    ORTHCH:  cpu time      0.2238: real time      0.2255
     LOOP+:  cpu time      8.6232: real time      8.6949


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7720: real time      2.7932
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8965: real time      2.9187

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7119266E-01  (-0.2919745E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.2170804 magnetization 

  free energy =  -0.179653689314E+04  energy without entropy=  -0.179653689290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.0992: real time      1.1074
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5261: real time      1.5373

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841953E-02  (-0.1929426E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.2183971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036

  free energy =  -0.179653873509E+04  energy without entropy=  -0.179653873485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2548: real time      0.2566
  RMM-DIIS:  cpu time      1.2896: real time      1.2992
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7350: real time      1.7477

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4670525E-03  (-0.4667607E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.2190581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637  0.6637

  free energy =  -0.179653920215E+04  energy without entropy=  -0.179653920190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2432: real time      0.2448
  RMM-DIIS:  cpu time      0.8862: real time      0.8930
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2609: real time      1.2702

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3684101E-04  (-0.5462381E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.2190581 magnetization 

  free energy =  -0.179653923899E+04  energy without entropy=  -0.179653923875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5930: real time      0.5997
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53923899 eV

  energy  without entropy=    -1796.53923875  energy(sigma->0) =    -1796.53923887
 
 d Force = 0.7309340E-01[ 0.402E-02, 0.142E+00]  d Energy = 0.7349770E-01-0.404E-03
 d Force =-0.1052377E+01[-0.139E+01,-0.710E+00]  d Ewald  =-0.1052189E+01-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.869605    1.180170
  FORCE total and by dimension   20.441152    2.448680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.539239  see above
  kinetic energy EKIN   =        14.134653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.404586 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1841: real time      0.2218
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.45 KBytes
  max/ min on nodes  :       7002.91       4333.57

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.7729: real time      8.8799


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0856
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7515: real time      2.7713
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9014: real time      2.9222

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6676703E-01  (-0.3808215E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2178801 magnetization 

  free energy =  -0.179660596918E+04  energy without entropy=  -0.179660596895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2947: real time      0.2965
  RMM-DIIS:  cpu time      1.0821: real time      1.0898
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5591: real time      1.5697

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2174138E-02  (-0.2267082E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2182870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265

  free energy =  -0.179660814331E+04  energy without entropy=  -0.179660814309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2396: real time      0.2438
  RMM-DIIS:  cpu time      1.2583: real time      1.2679
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6787: real time      1.6937

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5551243E-03  (-0.5552093E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2184170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383  0.6383

  free energy =  -0.179660869844E+04  energy without entropy=  -0.179660869821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.9292: real time      0.9361
    ORTHCH:  cpu time      0.0543: real time      0.0545
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2838: real time      1.2929

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.4049588E-04  (-0.6427887E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.2184170 magnetization 

  free energy =  -0.179660873893E+04  energy without entropy=  -0.179660873871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.60873893 eV

  energy  without entropy=    -1796.60873871  energy(sigma->0) =    -1796.60873882
 
 d Force = 0.6910731E-01[-0.184E-02, 0.140E+00]  d Energy = 0.6949995E-01-0.393E-03
 d Force =-0.1228278E+01[-0.158E+01,-0.879E+00]  d Ewald  =-0.1228113E+01-0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.693056    1.173780
  FORCE total and by dimension   20.330471    2.405887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.608739  see above
  kinetic energy EKIN   =        14.203397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.405341 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1918: real time      0.1987
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135931.70 KBytes
  max/ min on nodes  :       7003.70       4335.09

    ORTHCH:  cpu time      0.2222: real time      0.2238
     LOOP+:  cpu time      8.7672: real time      8.8406


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7776: real time      2.7994
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9014: real time      2.9244

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5651710E-01  (-0.3645430E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2163035 magnetization 

  free energy =  -0.179666521554E+04  energy without entropy=  -0.179666521535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1316: real time      0.1325
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2309: real time      0.2330
  RMM-DIIS:  cpu time      1.0228: real time      1.0306
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5098: real time      1.5212

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2131611E-02  (-0.2242610E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2177468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599

  free energy =  -0.179666734715E+04  energy without entropy=  -0.179666734697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2142: real time      1.2233
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6357

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5502422E-03  (-0.5515087E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2185453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852  0.6852

  free energy =  -0.179666789739E+04  energy without entropy=  -0.179666789721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9378: real time      0.9457
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2943: real time      1.3045

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3160763E-04  (-0.6626551E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.2185453 magnetization 

  free energy =  -0.179666792900E+04  energy without entropy=  -0.179666792882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5792: real time      0.5826
    FORCOR:  cpu time      0.1019: real time      0.1060
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.66792900 eV

  energy  without entropy=    -1796.66792882  energy(sigma->0) =    -1796.66792891
 
 d Force = 0.5878744E-01[-0.137E-01, 0.131E+00]  d Energy = 0.5919007E-01-0.403E-03
 d Force =-0.1419754E+01[-0.178E+01,-0.106E+01]  d Ewald  =-0.1419611E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.496465    1.168461
  FORCE total and by dimension   20.238334    2.348049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.667929  see above
  kinetic energy EKIN   =        14.261877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.406052 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1856: real time      0.2186
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.34 KBytes
  max/ min on nodes  :       7001.97       4333.73

    ORTHCH:  cpu time      0.2231: real time      0.2247
     LOOP+:  cpu time      8.6624: real time      8.7667


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.1242: real time      3.1489
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0581: real time      0.0585
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2546: real time      3.2804

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4089389E-01  (-0.3496841E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.2173061 magnetization 

  free energy =  -0.179670879128E+04  energy without entropy=  -0.179670879115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0829
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2505: real time      0.2523
  RMM-DIIS:  cpu time      1.0789: real time      1.0871
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5410: real time      1.5530

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2112097E-02  (-0.2302906E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.2175270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5978
  0.5978

  free energy =  -0.179671090338E+04  energy without entropy=  -0.179671090325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2413: real time      0.2429
  RMM-DIIS:  cpu time      1.2531: real time      1.2625
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6784: real time      1.6907

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5831344E-03  (-0.5878020E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.2174126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  0.8226  0.8226

  free energy =  -0.179671148651E+04  energy without entropy=  -0.179671148638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.9449: real time      0.9519
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3060: real time      1.3156

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1898935E-04  (-0.7444701E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.2174126 magnetization 

  free energy =  -0.179671150550E+04  energy without entropy=  -0.179671150537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5866: real time      0.5900
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71150550 eV

  energy  without entropy=    -1796.71150537  energy(sigma->0) =    -1796.71150544
 
 d Force = 0.4317998E-01[-0.306E-01, 0.117E+00]  d Energy = 0.4357650E-01-0.397E-03
 d Force =-0.1620190E+01[-0.198E+01,-0.126E+01]  d Ewald  =-0.1620083E+01-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.394925    1.164529
  FORCE total and by dimension   20.170226    2.331110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.711506  see above
  kinetic energy EKIN   =        14.304820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.406685 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1951: real time      0.2020
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.27 KBytes
  max/ min on nodes  :       7003.73       4335.69

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      9.1342: real time      9.2109


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7175: real time      2.7378
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8402: real time      2.8615

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2108026E-01  (-0.4147300E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.2152456 magnetization 

  free energy =  -0.179673256677E+04  energy without entropy=  -0.179673256669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0824: real time      1.0900
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4945: real time      1.5049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2253630E-02  (-0.2382700E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.2163095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.179673482040E+04  energy without entropy=  -0.179673482032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      1.2244: real time      1.2337
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6395: real time      1.6515

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5566421E-03  (-0.5502318E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.2169124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486  0.7486

  free energy =  -0.179673537704E+04  energy without entropy=  -0.179673537696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2692: real time      0.2709
  RMM-DIIS:  cpu time      0.8930: real time      0.9000
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2909: real time      1.3003

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.4348952E-04  (-0.7372271E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.2169124 magnetization 

  free energy =  -0.179673542053E+04  energy without entropy=  -0.179673542045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5970: real time      0.6008
    FORCOR:  cpu time      0.1251: real time      0.1288
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73542053 eV

  energy  without entropy=    -1796.73542045  energy(sigma->0) =    -1796.73542049
 
 d Force = 0.2350381E-01[-0.512E-01, 0.982E-01]  d Energy = 0.2391503E-01-0.411E-03
 d Force =-0.1821744E+01[-0.219E+01,-0.146E+01]  d Ewald  =-0.1821666E+01-0.780E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.696988    1.162439
  FORCE total and by dimension   20.134040    2.657670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.735421  see above
  kinetic energy EKIN   =        14.328184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.407237 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   364.711
 mean temperature <T/S>/<1/S>  :   364.711

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1923: real time      0.2577
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135939.41 KBytes
  max/ min on nodes  :       7003.56       4336.84

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.6473: real time      8.7799


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8269: real time      2.8469
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9508: real time      2.9717

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6766017E-03  (-0.3308439E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.2154080 magnetization 

  free energy =  -0.179673470044E+04  energy without entropy=  -0.179673470040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2350
  RMM-DIIS:  cpu time      1.0376: real time      1.0460
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4529: real time      1.4645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2044403E-02  (-0.2126790E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.2155718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.179673674484E+04  energy without entropy=  -0.179673674480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2316: real time      1.2419
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6440: real time      1.6568

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5395053E-03  (-0.5368726E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.2155125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289  0.6289

  free energy =  -0.179673728435E+04  energy without entropy=  -0.179673728431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2682: real time      0.2759
  RMM-DIIS:  cpu time      0.8747: real time      0.8817
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2710: real time      1.2866

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4206051E-04  (-0.5952465E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.2155125 magnetization 

  free energy =  -0.179673732641E+04  energy without entropy=  -0.179673732637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5799: real time      0.5836
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.73732641 eV

  energy  without entropy=    -1796.73732637  energy(sigma->0) =    -1796.73732639
 
 d Force = 0.1449392E-02[-0.736E-01, 0.765E-01]  d Energy = 0.1905877E-02-0.456E-03
 d Force =-0.2015011E+01[-0.238E+01,-0.165E+01]  d Ewald  =-0.2014963E+01-0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0862


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.982426    1.162461
  FORCE total and by dimension   20.134409    2.959153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.737326  see above
  kinetic energy EKIN   =        14.329598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.407729 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1860: real time      0.2059
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135930.01 KBytes
  max/ min on nodes  :       7004.45       4339.44

    ORTHCH:  cpu time      0.2207: real time      0.2223
     LOOP+:  cpu time      8.6506: real time      8.7704


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7821: real time      2.8042
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9066: real time      2.9295

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2358543E-01  (-0.3772157E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.2138297 magnetization 

  free energy =  -0.179671369892E+04  energy without entropy=  -0.179671369890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0705: real time      1.0785
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4790: real time      1.4895

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2127473E-02  (-0.2225321E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.2143359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419

  free energy =  -0.179671582639E+04  energy without entropy=  -0.179671582637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2276: real time      0.2294
  RMM-DIIS:  cpu time      1.2232: real time      1.2331
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6380: real time      1.6508

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5526014E-03  (-0.5452325E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.2146872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179671637899E+04  energy without entropy=  -0.179671637897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2713: real time      0.2738
  RMM-DIIS:  cpu time      1.0140: real time      1.0218
    ORTHCH:  cpu time      0.0611: real time      0.0616
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.4246: real time      1.4359

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4563906E-04  (-0.6276730E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.2146872 magnetization 

  free energy =  -0.179671642463E+04  energy without entropy=  -0.179671642461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0657: real time      0.0661
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.6830: real time      0.6869
    FORCOR:  cpu time      0.1138: real time      0.1176
    FORHAR:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.71642463 eV

  energy  without entropy=    -1796.71642461  energy(sigma->0) =    -1796.71642462
 
 d Force =-0.2135255E-01[-0.965E-01, 0.538E-01]  d Energy =-0.2090178E-01-0.451E-03
 d Force =-0.2190464E+01[-0.255E+01,-0.183E+01]  d Ewald  =-0.2190438E+01-0.253E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.245023    1.164574
  FORCE total and by dimension   20.171017    3.231933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.716425  see above
  kinetic energy EKIN   =        14.308313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408112 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1977: real time      0.2355
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135930.09 KBytes
  max/ min on nodes  :       7004.92       4342.08

    ORTHCH:  cpu time      0.2488: real time      0.2502
     LOOP+:  cpu time      8.9781: real time      9.0903


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.8951: real time      2.9157
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0259: real time      3.0474

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4555608E-01  (-0.2766735E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2133230 magnetization 

  free energy =  -0.179667082291E+04  energy without entropy=  -0.179667082290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.0325: real time      1.0401
    ORTHCH:  cpu time      0.0570: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4603

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2126228E-02  (-0.2234736E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2131653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764

  free energy =  -0.179667294914E+04  energy without entropy=  -0.179667294913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.2393: real time      1.2485
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6521: real time      1.6641

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5909820E-03  (-0.5926542E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2130370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442  0.6442

  free energy =  -0.179667354012E+04  energy without entropy=  -0.179667354011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.9305: real time      0.9374
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2901: real time      1.2992

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3758528E-04  (-0.6024281E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2130370 magnetization 

  free energy =  -0.179667357770E+04  energy without entropy=  -0.179667357770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5850: real time      0.5883
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0493: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.67357770 eV

  energy  without entropy=    -1796.67357770  energy(sigma->0) =    -1796.67357770
 
 d Force =-0.4329638E-01[-0.118E+00, 0.314E-01]  d Energy =-0.4284693E-01-0.449E-03
 d Force =-0.2338947E+01[-0.270E+01,-0.198E+01]  d Ewald  =-0.2338944E+01-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.467853    1.168384
  FORCE total and by dimension   20.236998    3.460532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.673578  see above
  kinetic energy EKIN   =        14.265177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408401 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1930: real time      0.1999
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.12 KBytes
  max/ min on nodes  :       7006.41       4343.48

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.7648: real time      8.8368


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9994: real time      3.0263
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1241: real time      3.1518

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6501561E-01  (-0.3474830E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2114740 magnetization 

  free energy =  -0.179660852451E+04  energy without entropy=  -0.179660852451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2360: real time      0.2375
  RMM-DIIS:  cpu time      1.0816: real time      1.0898
    ORTHCH:  cpu time      0.0790: real time      0.0793
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5230: real time      1.5339

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2169787E-02  (-0.2258136E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2116854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.179661069430E+04  energy without entropy=  -0.179661069429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2355
  RMM-DIIS:  cpu time      1.2342: real time      1.2437
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6617

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5545464E-03  (-0.5531212E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2118399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348  0.6348

  free energy =  -0.179661124884E+04  energy without entropy=  -0.179661124884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2342: real time      0.2366
  RMM-DIIS:  cpu time      0.8767: real time      0.8833
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2391: real time      1.2490

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4008860E-04  (-0.6541674E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2118399 magnetization 

  free energy =  -0.179661128893E+04  energy without entropy=  -0.179661128893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1027: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0665
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.61128893 eV

  energy  without entropy=    -1796.61128893  energy(sigma->0) =    -1796.61128893
 
 d Force =-0.6275541E-01[-0.137E+00, 0.112E-01]  d Energy =-0.6228877E-01-0.467E-03
 d Force =-0.2452674E+01[-0.281E+01,-0.210E+01]  d Ewald  =-0.2452688E+01 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.643658    1.173652
  FORCE total and by dimension   20.328244    3.638987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.611289  see above
  kinetic energy EKIN   =        14.202663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408626 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1854: real time      0.2192
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.45 KBytes
  max/ min on nodes  :       7006.33       4343.45

    ORTHCH:  cpu time      0.2232: real time      0.2248
     LOOP+:  cpu time      8.8754: real time      8.9979


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8452: real time      2.8723
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9700: real time      2.9980

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8037471E-01  (-0.3056908E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2107091 magnetization 

  free energy =  -0.179653087413E+04  energy without entropy=  -0.179653087413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0909
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.1308: real time      1.1428
    ORTHCH:  cpu time      0.0598: real time      0.0605
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0617: real time      0.0621
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5853: real time      1.6006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939754E-02  (-0.2083728E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2101282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5707
  0.5707

  free energy =  -0.179653281389E+04  energy without entropy=  -0.179653281389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2505: real time      0.2522
  RMM-DIIS:  cpu time      1.2714: real time      1.2816
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7125: real time      1.7256

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4905702E-03  (-0.4965375E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2097495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398  0.7398

  free energy =  -0.179653330446E+04  energy without entropy=  -0.179653330446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2990: real time      0.3007
  RMM-DIIS:  cpu time      0.9112: real time      0.9177
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3398: real time      1.3489

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2115745E-04  (-0.6561673E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2097495 magnetization 

  free energy =  -0.179653332561E+04  energy without entropy=  -0.179653332561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5931: real time      0.5964
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.53332561 eV

  energy  without entropy=    -1796.53332561  energy(sigma->0) =    -1796.53332561
 
 d Force =-0.7843875E-01[-0.151E+00,-0.557E-02]  d Energy =-0.7796332E-01-0.475E-03
 d Force =-0.2524821E+01[-0.287E+01,-0.217E+01]  d Ewald  =-0.2524838E+01 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.761786    1.180025
  FORCE total and by dimension   20.438637    3.757261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.533326  see above
  kinetic energy EKIN   =        14.124527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408799 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1921: real time      0.1996
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.43 KBytes
  max/ min on nodes  :       7006.50       4345.21

    ORTHCH:  cpu time      0.2257: real time      0.2269
     LOOP+:  cpu time      8.9691: real time      9.0523


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7414: real time      2.7618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8644: real time      2.8858

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9144138E-01  (-0.2926202E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2081374 magnetization 

  free energy =  -0.179644186308E+04  energy without entropy=  -0.179644186307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0985: real time      0.0999
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0299: real time      1.0375
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4844: real time      1.4956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1919729E-02  (-0.2107987E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2080448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6157
  0.6157

  free energy =  -0.179644378280E+04  energy without entropy=  -0.179644378280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      1.2316: real time      1.2407
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6512: real time      1.6630

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5247580E-03  (-0.5307048E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2081132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8344
  0.8344  0.8344

  free energy =  -0.179644430756E+04  energy without entropy=  -0.179644430756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      0.9272: real time      0.9342
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2902: real time      1.2995

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) :-0.1771937E-04  (-0.6883681E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.2081132 magnetization 

  free energy =  -0.179644432528E+04  energy without entropy=  -0.179644432528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1035: real time      0.1040
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.44432528 eV

  energy  without entropy=    -1796.44432528  energy(sigma->0) =    -1796.44432528
 
 d Force =-0.8941086E-01[-0.161E+00,-0.178E-01]  d Energy =-0.8900033E-01-0.411E-03
 d Force =-0.2551109E+01[-0.289E+01,-0.221E+01]  d Ewald  =-0.2551130E+01 0.206E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.818382    1.187067
  FORCE total and by dimension   20.560600    3.811858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0176

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.444325  see above
  kinetic energy EKIN   =        14.035463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408862 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1837: real time      0.2224
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135917.78 KBytes
  max/ min on nodes  :       7006.88       4345.38

    ORTHCH:  cpu time      0.2227: real time      0.2242
     LOOP+:  cpu time      8.6283: real time      8.7492


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8157: real time      2.8360
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9396: real time      2.9609

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9734213E-01  (-0.3640863E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2068691 magnetization 

  free energy =  -0.179634696543E+04  energy without entropy=  -0.179634696543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0591: real time      1.0673
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2153737E-02  (-0.2281314E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2060255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978

  free energy =  -0.179634911917E+04  energy without entropy=  -0.179634911917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2335: real time      0.2354
  RMM-DIIS:  cpu time      1.2640: real time      1.2735
    ORTHCH:  cpu time      0.0713: real time      0.0717
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6916: real time      1.7042

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5608610E-03  (-0.5530416E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2055670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374  0.7374

  free energy =  -0.179634968003E+04  energy without entropy=  -0.179634968003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8695: real time      0.8764
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2359

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3770240E-04  (-0.6394104E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.2055670 magnetization 

  free energy =  -0.179634971773E+04  energy without entropy=  -0.179634971773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0455: real time      0.0457
    FORNL :  cpu time      0.6114: real time      0.6152
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.34971773 eV

  energy  without entropy=    -1796.34971773  energy(sigma->0) =    -1796.34971773
 
 d Force =-0.9499498E-01[-0.165E+00,-0.247E-01]  d Energy =-0.9460755E-01-0.387E-03
 d Force =-0.2529159E+01[-0.287E+01,-0.219E+01]  d Ewald  =-0.2529184E+01 0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.809740    1.194502
  FORCE total and by dimension   20.689389    3.799271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.349718  see above
  kinetic energy EKIN   =        13.940841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408877 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1907: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135908.59 KBytes
  max/ min on nodes  :       7006.18       4344.54

    ORTHCH:  cpu time      0.2245: real time      0.2262
     LOOP+:  cpu time      8.7091: real time      8.7849


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.1296: real time      3.1558
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2614: real time      3.2887

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9701455E-01  (-0.3548283E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2039243 magnetization 

  free energy =  -0.179625266548E+04  energy without entropy=  -0.179625266548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2490: real time      0.2507
  RMM-DIIS:  cpu time      1.1085: real time      1.1165
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5482: real time      1.5591

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2128372E-02  (-0.2212783E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2034121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  0.7865

  free energy =  -0.179625479385E+04  energy without entropy=  -0.179625479385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2369: real time      0.2386
  RMM-DIIS:  cpu time      1.2516: real time      1.2608
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6731: real time      1.6852

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5496579E-03  (-0.5415178E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2031846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  0.7480  0.7480

  free energy =  -0.179625534351E+04  energy without entropy=  -0.179625534351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0647
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      0.9047: real time      0.9114
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2659: real time      1.2796

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4785605E-04  (-0.6177086E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.2031846 magnetization 

  free energy =  -0.179625539137E+04  energy without entropy=  -0.179625539137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0530
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.25539137 eV

  energy  without entropy=    -1796.25539137  energy(sigma->0) =    -1796.25539137
 
 d Force =-0.9471686E-01[-0.163E+00,-0.259E-01]  d Energy =-0.9432636E-01-0.390E-03
 d Force =-0.2459091E+01[-0.279E+01,-0.213E+01]  d Ewald  =-0.2459119E+01 0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.737114    1.202128
  FORCE total and by dimension   20.821472    3.720816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.255391  see above
  kinetic energy EKIN   =        13.846507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408884 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1925: real time      0.2002
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135906.40 KBytes
  max/ min on nodes  :       7009.85       4343.67

    ORTHCH:  cpu time      0.2258: real time      0.2273
     LOOP+:  cpu time      9.1019: real time      9.1844


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8247: real time      3.8491
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9469: real time      3.9723

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9080141E-01  (-0.3728241E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2015169 magnetization 

  free energy =  -0.179616454210E+04  energy without entropy=  -0.179616454210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0172: real time      1.0281
    ORTHCH:  cpu time      0.0552: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4276: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2078477E-02  (-0.2169001E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.2005376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364

  free energy =  -0.179616662057E+04  energy without entropy=  -0.179616662057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2687: real time      1.2806
    ORTHCH:  cpu time      0.0655: real time      0.0659
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0669: real time      0.0674
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7013: real time      1.7162

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4958729E-03  (-0.4913949E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1999790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628  0.6628

  free energy =  -0.179616711645E+04  energy without entropy=  -0.179616711645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0657
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2745: real time      0.2766
  RMM-DIIS:  cpu time      0.9775: real time      0.9854
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3932: real time      1.4044

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4689158E-04  (-0.6196068E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1999790 magnetization 

  free energy =  -0.179616716334E+04  energy without entropy=  -0.179616716334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0631: real time      0.0635
    FORLOC:  cpu time      0.0447: real time      0.0449
    FORNL :  cpu time      0.6650: real time      0.6691
    FORCOR:  cpu time      0.1121: real time      0.1128
    FORHAR:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.16716334 eV

  energy  without entropy=    -1796.16716334  energy(sigma->0) =    -1796.16716334
 
 d Force =-0.8863708E-01[-0.156E+00,-0.211E-01]  d Energy =-0.8822803E-01-0.409E-03
 d Force =-0.2343224E+01[-0.267E+01,-0.202E+01]  d Ewald  =-0.2343249E+01 0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0811


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.604570    1.209379
  FORCE total and by dimension   20.947065    3.580555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.167163  see above
  kinetic energy EKIN   =        13.758241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408923 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2020: real time      0.2121
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135913.56 KBytes
  max/ min on nodes  :       7011.26       4343.66

    ORTHCH:  cpu time      0.2421: real time      0.2436
     LOOP+:  cpu time      9.9653: real time     10.0533


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8221: real time      2.8444
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0539: real time      0.0543
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9519: real time      2.9752

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7923600E-01  (-0.3074578E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1973413 magnetization 

  free energy =  -0.179608788044E+04  energy without entropy=  -0.179608788044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0846
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.0403: real time      1.0476
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4851: real time      1.4955

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2130964E-02  (-0.2187006E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1971735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708

  free energy =  -0.179609001141E+04  energy without entropy=  -0.179609001141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2350: real time      0.2367
  RMM-DIIS:  cpu time      1.2413: real time      1.2510
    ORTHCH:  cpu time      0.1098: real time      0.1104
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7170: real time      1.7297

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.5618003E-03  (-0.5580512E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1970984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  0.5977  0.5977

  free energy =  -0.179609057321E+04  energy without entropy=  -0.179609057321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9055: real time      0.9121
    ORTHCH:  cpu time      0.0562: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2656: real time      1.2749

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.4364413E-04  (-0.5977663E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1970984 magnetization 

  free energy =  -0.179609061685E+04  energy without entropy=  -0.179609061685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6253: real time      0.6316
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0538: real time      0.0542
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.09061685 eV

  energy  without entropy=    -1796.09061685  energy(sigma->0) =    -1796.09061685
 
 d Force =-0.7695699E-01[-0.143E+00,-0.108E-01]  d Energy =-0.7654649E-01-0.411E-03
 d Force =-0.2186331E+01[-0.250E+01,-0.187E+01]  d Ewald  =-0.2186352E+01 0.212E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.416344    1.215975
  FORCE total and by dimension   21.061305    3.382623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.090617  see above
  kinetic energy EKIN   =        13.681624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.408993 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   363.510
 mean temperature <T/S>/<1/S>  :   363.510

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1954: real time      0.2360
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135919.95 KBytes
  max/ min on nodes  :       7015.87       4344.45

    ORTHCH:  cpu time      0.2243: real time      0.2261
     LOOP+:  cpu time      8.8173: real time      8.9465


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8314: real time      2.8524
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9557: real time      2.9777

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6208704E-01  (-0.3736976E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1946713 magnetization 

  free energy =  -0.179602848617E+04  energy without entropy=  -0.179602848617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0274: real time      1.0354
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4425: real time      1.4531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2098810E-02  (-0.2192858E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1936926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.5341

  free energy =  -0.179603058498E+04  energy without entropy=  -0.179603058498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.2604: real time      1.2707
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6692: real time      1.6823

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5067912E-03  (-0.5062532E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1930951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  0.7262  0.7262

  free energy =  -0.179603109177E+04  energy without entropy=  -0.179603109177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      0.8764: real time      0.8836
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2420

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2625171E-04  (-0.6511594E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1930951 magnetization 

  free energy =  -0.179603111802E+04  energy without entropy=  -0.179603111802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1035: real time      0.1039
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.03111802 eV

  energy  without entropy=    -1796.03111802  energy(sigma->0) =    -1796.03111802
 
 d Force =-0.5996631E-01[-0.125E+00, 0.497E-02]  d Energy =-0.5949883E-01-0.467E-03
 d Force =-0.1995021E+01[-0.231E+01,-0.168E+01]  d Ewald  =-0.1995037E+01 0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.181101    1.221704
  FORCE total and by dimension   21.160528    3.135824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.031118  see above
  kinetic energy EKIN   =        13.621947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.409171 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1888: real time      0.2036
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.44 KBytes
  max/ min on nodes  :       7015.98       4345.25

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6411: real time      8.7216


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.0006: real time      3.0240
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1319: real time      3.1563

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4071011E-01  (-0.3162749E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1896238 magnetization 

  free energy =  -0.179599038165E+04  energy without entropy=  -0.179599038165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0852
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      1.0435: real time      1.0512
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4889: real time      1.4997

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041854E-02  (-0.2137970E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1895282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.5368

  free energy =  -0.179599242351E+04  energy without entropy=  -0.179599242351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2371: real time      1.2464
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6538: real time      1.6658

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5444175E-03  (-0.5452913E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1895505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252  0.7252

  free energy =  -0.179599296793E+04  energy without entropy=  -0.179599296793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8892: real time      0.8958
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.2502: real time      1.2592

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2740346E-04  (-0.6282603E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1895505 magnetization 

  free energy =  -0.179599299533E+04  energy without entropy=  -0.179599299533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5816: real time      0.5850
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.99299533 eV

  energy  without entropy=    -1795.99299533  energy(sigma->0) =    -1795.99299533
 
 d Force =-0.3848648E-01[-0.102E+00, 0.255E-01]  d Energy =-0.3812269E-01-0.364E-03
 d Force =-0.1777950E+01[-0.209E+01,-0.147E+01]  d Ewald  =-0.1777968E+01 0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.942139    1.225969
  FORCE total and by dimension   21.234410    2.848268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.992995  see above
  kinetic energy EKIN   =        13.583680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.409316 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1867: real time      0.2359
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135917.64 KBytes
  max/ min on nodes  :       7015.42       4345.95

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.8650: real time      8.9812


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7055: real time      2.7250
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8273: real time      2.8477

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1579012E-01  (-0.3584411E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1860518 magnetization 

  free energy =  -0.179597717781E+04  energy without entropy=  -0.179597717781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0813
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0233: real time      1.0310
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4633

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2065286E-02  (-0.2170546E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1852910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.179597924309E+04  energy without entropy=  -0.179597924309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2256: real time      1.2362
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6344: real time      1.6476

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5283031E-03  (-0.5280471E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1849021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.179597977140E+04  energy without entropy=  -0.179597977140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.9435: real time      0.9504
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3004: real time      1.3096

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2969956E-04  (-0.6306489E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1849021 magnetization 

  free energy =  -0.179597980109E+04  energy without entropy=  -0.179597980109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5824: real time      0.5857
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.97980109 eV

  energy  without entropy=    -1795.97980109  energy(sigma->0) =    -1795.97980109
 
 d Force =-0.1355573E-01[-0.768E-01, 0.497E-01]  d Energy =-0.1319423E-01-0.361E-03
 d Force =-0.1544980E+01[-0.185E+01,-0.124E+01]  d Ewald  =-0.1544998E+01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0751


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.014736    1.228542
  FORCE total and by dimension   21.278979    2.910299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.979801  see above
  kinetic energy EKIN   =        13.570259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.409542 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1849: real time      0.2426
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135919.70 KBytes
  max/ min on nodes  :       7015.04       4344.68

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5512: real time      8.6722


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8239: real time      2.8460
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9477: real time      2.9708

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1134137E-01  (-0.3775294E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1803892 magnetization 

  free energy =  -0.179599111276E+04  energy without entropy=  -0.179599111276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0488: real time      1.0563
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4686

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052166E-02  (-0.2156052E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1805958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007

  free energy =  -0.179599316493E+04  energy without entropy=  -0.179599316493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2533: real time      0.2549
  RMM-DIIS:  cpu time      1.2174: real time      1.2265
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6638

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5000932E-03  (-0.4906789E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1807401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945  0.6945

  free energy =  -0.179599366502E+04  energy without entropy=  -0.179599366502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8843: real time      0.8919
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2464: real time      1.2565

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4348645E-04  (-0.6285327E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1807401 magnetization 

  free energy =  -0.179599370851E+04  energy without entropy=  -0.179599370851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1795.99370851 eV

  energy  without entropy=    -1795.99370851  energy(sigma->0) =    -1795.99370851
 
 d Force = 0.1350668E-01[-0.494E-01, 0.764E-01]  d Energy = 0.1390741E-01-0.401E-03
 d Force =-0.1306960E+01[-0.162E+01,-0.997E+00]  d Ewald  =-0.1306975E+01 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.174530    1.228938
  FORCE total and by dimension   21.285822    2.944357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1795.993709  see above
  kinetic energy EKIN   =        13.583804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.409905 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1824: real time      0.2337
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.44 KBytes
  max/ min on nodes  :       7015.12       4343.28

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.6375: real time      8.7543


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8100: real time      2.8296
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9384: real time      2.9588

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3887300E-01  (-0.3188960E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1764610 magnetization 

  free energy =  -0.179603253802E+04  energy without entropy=  -0.179603253802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0715: real time      1.0793
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4810: real time      1.4914

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035783E-02  (-0.2149441E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1758584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.179603457381E+04  energy without entropy=  -0.179603457381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0641
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2308: real time      1.2403
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6412: real time      1.6575

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5413628E-03  (-0.5359766E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1755124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215  0.6215

  free energy =  -0.179603511517E+04  energy without entropy=  -0.179603511517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.9066: real time      0.9135
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2627: real time      1.2719

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.4186507E-04  (-0.5947381E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1755124 magnetization 

  free energy =  -0.179603515703E+04  energy without entropy=  -0.179603515703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5775: real time      0.5816
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.03515703 eV

  energy  without entropy=    -1796.03515703  energy(sigma->0) =    -1796.03515703
 
 d Force = 0.4106054E-01[-0.220E-01, 0.104E+00]  d Energy = 0.4144852E-01-0.388E-03
 d Force =-0.1074840E+01[-0.139E+01,-0.762E+00]  d Ewald  =-0.1074862E+01 0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.276781    1.226993
  FORCE total and by dimension   21.252149    2.944713
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.035157  see above
  kinetic energy EKIN   =        13.624798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.410359 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1885: real time      0.1988
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135930.42 KBytes
  max/ min on nodes  :       7017.02       4342.80

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6573: real time      8.7337


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.2485: real time      3.9209
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0584: real time      0.0589
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.3807: real time      4.0542

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6514098E-01  (-0.3866268E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1697763 magnetization 

  free energy =  -0.179610025615E+04  energy without entropy=  -0.179610025615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2536: real time      0.2553
  RMM-DIIS:  cpu time      1.0806: real time      1.0884
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5239: real time      1.5347

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2149335E-02  (-0.2236460E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1705684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.179610240548E+04  energy without entropy=  -0.179610240548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2412: real time      0.2428
  RMM-DIIS:  cpu time      1.2537: real time      1.2632
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6807: real time      1.6929

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.5776766E-03  (-0.5739376E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1710165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501  0.6501

  free energy =  -0.179610298316E+04  energy without entropy=  -0.179610298316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      0.8774: real time      0.8842
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2525

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4344771E-04  (-0.6197161E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1710165 magnetization 

  free energy =  -0.179610302661E+04  energy without entropy=  -0.179610302661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5919: real time      0.5954
    FORCOR:  cpu time      0.1029: real time      0.1065
    FORHAR:  cpu time      0.0504: real time      0.8545
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.10302661 eV

  energy  without entropy=    -1796.10302661  energy(sigma->0) =    -1796.10302661
 
 d Force = 0.6743959E-01[ 0.387E-02, 0.131E+00]  d Energy = 0.6786957E-01-0.430E-03
 d Force =-0.8591219E+00[-0.118E+01,-0.541E+00]  d Ewald  =-0.8591517E+00 0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.320300    1.222818
  FORCE total and by dimension   21.179830    2.912734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.103027  see above
  kinetic energy EKIN   =        13.692075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.410952 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1923: real time      0.2315
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.22 KBytes
  max/ min on nodes  :       7019.95       4342.59

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      9.1838: real time     10.7463


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7501: real time      2.7695
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8740: real time      2.8943

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8902568E-01  (-0.3996514E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1658677 magnetization 

  free energy =  -0.179619200884E+04  energy without entropy=  -0.179619200884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0237: real time      0.0238
    EDDIAG:  cpu time      0.2838: real time      0.2855
  RMM-DIIS:  cpu time      1.0613: real time      1.0726
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5365: real time      1.5505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2025403E-02  (-0.2139565E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1656528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179619403425E+04  energy without entropy=  -0.179619403425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0275: real time      0.0276
    EDDIAG:  cpu time      0.2315: real time      0.2335
  RMM-DIIS:  cpu time      1.2418: real time      1.2519
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6690: real time      1.6823

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4882444E-03  (-0.4847376E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1655706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188  0.7188

  free energy =  -0.179619452249E+04  energy without entropy=  -0.179619452249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0735
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.9271: real time      0.9352
    ORTHCH:  cpu time      0.0662: real time      0.0668
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3071: real time      1.3178

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3107250E-04  (-0.6158634E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1655706 magnetization 

  free energy =  -0.179619455356E+04  energy without entropy=  -0.179619455356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0690: real time      0.0695
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      0.7146: real time      0.7201
    FORCOR:  cpu time      0.1190: real time      0.1196
    FORHAR:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.19455356 eV

  energy  without entropy=    -1796.19455356  energy(sigma->0) =    -1796.19455356
 
 d Force = 0.9114947E-01[ 0.267E-01, 0.156E+00]  d Energy = 0.9152696E-01-0.377E-03
 d Force =-0.6686092E+00[-0.993E+00,-0.344E+00]  d Ewald  =-0.6686507E+00 0.415E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.302817    1.216384
  FORCE total and by dimension   21.068393    2.851098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.194554  see above
  kinetic energy EKIN   =        13.782973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.411581 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2319: real time      0.2424
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135941.72 KBytes
  max/ min on nodes  :       7021.70       4344.06

    ORTHCH:  cpu time      0.2541: real time      0.2557
     LOOP+:  cpu time      9.0032: real time      9.0859


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.9822: real time      3.0057
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1155: real time      3.1400

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1085858E+00  (-0.3096187E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1589377 magnetization 

  free energy =  -0.179630310833E+04  energy without entropy=  -0.179630310833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2401: real time      0.2420
  RMM-DIIS:  cpu time      1.0379: real time      1.0453
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4612: real time      1.4717

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041313E-02  (-0.2138557E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1602515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740

  free energy =  -0.179630514964E+04  energy without entropy=  -0.179630514964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.2694: real time      1.2797
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6840: real time      1.6970

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5246378E-03  (-0.5214684E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1610066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055  0.7055

  free energy =  -0.179630567428E+04  energy without entropy=  -0.179630567428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.8769: real time      0.8834
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2372: real time      1.2460

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3132888E-04  (-0.6080060E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1610066 magnetization 

  free energy =  -0.179630570561E+04  energy without entropy=  -0.179630570561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6162: real time      0.6198
    FORCOR:  cpu time      0.1022: real time      0.1027
    FORHAR:  cpu time      0.0623: real time      0.0639
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.30570561 eV

  energy  without entropy=    -1796.30570561  energy(sigma->0) =    -1796.30570561
 
 d Force = 0.1107555E+00[ 0.451E-01, 0.176E+00]  d Energy = 0.1111520E+00-0.397E-03
 d Force =-0.5102971E+00[-0.842E+00,-0.179E+00]  d Ewald  =-0.5103591E+00 0.620E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.231407    1.208151
  FORCE total and by dimension   20.925788    2.760434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.305706  see above
  kinetic energy EKIN   =        13.893413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.412292 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1842: real time      0.2222
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.09 KBytes
  max/ min on nodes  :       7023.01       4341.52

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.8806: real time      8.9874


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.0248: real time      4.0482
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1481: real time      4.1723

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1231871E+00  (-0.3135988E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1553301 magnetization 

  free energy =  -0.179642886138E+04  energy without entropy=  -0.179642886138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0212: real time      1.0293
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4518: real time      1.4627

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2000059E-02  (-0.2121185E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1553767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5848
  0.5848

  free energy =  -0.179643086144E+04  energy without entropy=  -0.179643086144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.2296: real time      1.2393
    ORTHCH:  cpu time      0.0632: real time      0.0637
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0656: real time      0.0661
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6599: real time      1.6738

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5112279E-03  (-0.5118107E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1554580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163  0.7163

  free energy =  -0.179643137267E+04  energy without entropy=  -0.179643137267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0649
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2725: real time      0.2749
  RMM-DIIS:  cpu time      1.0225: real time      1.0301
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4476

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2527251E-04  (-0.6225809E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1554580 magnetization 

  free energy =  -0.179643139794E+04  energy without entropy=  -0.179643139794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0634: real time      0.0638
    FORLOC:  cpu time      0.0461: real time      0.0462
    FORNL :  cpu time      0.6753: real time      0.6794
    FORCOR:  cpu time      0.1144: real time      0.1149
    FORHAR:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.43139794 eV

  energy  without entropy=    -1796.43139794  energy(sigma->0) =    -1796.43139794
 
 d Force = 0.1252999E+00[ 0.584E-01, 0.192E+00]  d Energy = 0.1256923E+00-0.392E-03
 d Force =-0.3884341E+00[-0.728E+00,-0.491E-01]  d Ewald  =-0.3885243E+00 0.903E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0821


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.112979    1.198827
  FORCE total and by dimension   20.764294    2.645189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.431398  see above
  kinetic energy EKIN   =        14.018367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.413031 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2035: real time      0.2145
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135943.95 KBytes
  max/ min on nodes  :       7024.42       4342.34

    ORTHCH:  cpu time      0.2478: real time      0.2495
     LOOP+:  cpu time     10.2235: real time     10.3078


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9066: real time      2.9293
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0360: real time      3.0597

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1323347E+00  (-0.2827628E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1484419 magnetization 

  free energy =  -0.179656370733E+04  energy without entropy=  -0.179656370733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0471: real time      1.0552
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4734

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806007E-02  (-0.1936941E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1500655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.179656551333E+04  energy without entropy=  -0.179656551333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      1.2849: real time      1.2975
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7003: real time      1.7157

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4861381E-03  (-0.4873274E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1510988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7536
  0.7536  0.7536

  free energy =  -0.179656599947E+04  energy without entropy=  -0.179656599947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.8787: real time      0.8853
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      1.2464: real time      1.2556

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2509443E-04  (-0.5628545E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1510988 magnetization 

  free energy =  -0.179656602456E+04  energy without entropy=  -0.179656602456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0699: real time      0.0703
    FORLOC:  cpu time      0.0476: real time      0.0478
    FORNL :  cpu time      0.5876: real time      0.5969
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.56602456 eV

  energy  without entropy=    -1796.56602456  energy(sigma->0) =    -1796.56602456
 
 d Force = 0.1342361E+00[ 0.657E-01, 0.203E+00]  d Energy = 0.1346266E+00-0.391E-03
 d Force =-0.3043053E+00[-0.651E+00, 0.422E-01]  d Ewald  =-0.3044335E+00 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.960229    1.188840
  FORCE total and by dimension   20.591311    2.639444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.566025  see above
  kinetic energy EKIN   =        14.152251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.413774 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   355.827
 mean temperature <T/S>/<1/S>  :   355.827

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2006: real time      0.2433
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.00 KBytes
  max/ min on nodes  :       7024.88       4339.53

    ORTHCH:  cpu time      0.2257: real time      0.2272
     LOOP+:  cpu time      8.8347: real time      8.9527


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7244: real time      2.7454
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8496: real time      2.8716

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1354458E+00  (-0.3186676E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1450778 magnetization 

  free energy =  -0.179670144525E+04  energy without entropy=  -0.179670144525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0579: real time      1.0656
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4691: real time      1.4796

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1843062E-02  (-0.1971542E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1457062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7010

  free energy =  -0.179670328832E+04  energy without entropy=  -0.179670328832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2240: real time      1.2366
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6505

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4766585E-03  (-0.4737014E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1459933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.179670376497E+04  energy without entropy=  -0.179670376497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      0.8960: real time      0.9028
    ORTHCH:  cpu time      0.0628: real time      0.0631
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2624: real time      1.2715

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3202045E-04  (-0.5793924E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1459933 magnetization 

  free energy =  -0.179670379699E+04  energy without entropy=  -0.179670379699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5868: real time      0.5902
    FORCOR:  cpu time      0.1037: real time      0.1040
    FORHAR:  cpu time      0.0496: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.70379699 eV

  energy  without entropy=    -1796.70379699  energy(sigma->0) =    -1796.70379699
 
 d Force = 0.1374429E+00[ 0.676E-01, 0.207E+00]  d Energy = 0.1377724E+00-0.329E-03
 d Force =-0.2561687E+00[-0.609E+00, 0.965E-01]  d Ewald  =-0.2563285E+00 0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.919189    1.178865
  FORCE total and by dimension   20.418539    2.614972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.703797  see above
  kinetic energy EKIN   =        14.289363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.414434 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1904: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135955.85 KBytes
  max/ min on nodes  :       7027.62       4340.09

    ORTHCH:  cpu time      0.2222: real time      0.2234
     LOOP+:  cpu time      8.5639: real time      8.6431


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8915: real time      2.9144
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0140: real time      3.0377

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1336807E+00  (-0.3123209E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1395982 magnetization 

  free energy =  -0.179683744566E+04  energy without entropy=  -0.179683744566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.0982: real time      1.1067
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5217: real time      1.5331

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1807161E-02  (-0.1890093E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1411435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7184
  0.7184

  free energy =  -0.179683925282E+04  energy without entropy=  -0.179683925282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2529: real time      0.2545
  RMM-DIIS:  cpu time      1.2817: real time      1.2914
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7248: real time      1.7374

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4373301E-03  (-0.4348431E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1420312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871  0.6871

  free energy =  -0.179683969015E+04  energy without entropy=  -0.179683969015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2420: real time      0.2436
  RMM-DIIS:  cpu time      0.8832: real time      0.8897
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2570: real time      1.2660

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3407631E-04  (-0.4857092E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1420312 magnetization 

  free energy =  -0.179683972423E+04  energy without entropy=  -0.179683972423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.6005: real time      0.6040
    FORCOR:  cpu time      0.1036: real time      0.1071
    FORHAR:  cpu time      0.0497: real time      0.0624
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.83972423 eV

  energy  without entropy=    -1796.83972423  energy(sigma->0) =    -1796.83972423
 
 d Force = 0.1355614E+00[ 0.646E-01, 0.207E+00]  d Energy = 0.1359272E+00-0.366E-03
 d Force =-0.2398074E+00[-0.597E+00, 0.118E+00]  d Ewald  =-0.2399929E+00 0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.921476    1.169415
  FORCE total and by dimension   20.254858    2.563368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.839724  see above
  kinetic energy EKIN   =        14.424638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.415087 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1863: real time      0.2259
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135960.65 KBytes
  max/ min on nodes  :       7028.58       4338.34

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.8801: real time      9.0032


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7451: real time      2.7648
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8705: real time      2.8911

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1273887E+00  (-0.2378699E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1369114 magnetization 

  free energy =  -0.179696707887E+04  energy without entropy=  -0.179696707887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.1243: real time      1.1354
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5374: real time      1.5512

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1940838E-02  (-0.2026837E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1373395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.179696901971E+04  energy without entropy=  -0.179696901971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2668: real time      0.2686
  RMM-DIIS:  cpu time      1.2763: real time      1.2859
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7212: real time      1.7341

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5214585E-03  (-0.5246613E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1376822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024  0.6024

  free energy =  -0.179696954117E+04  energy without entropy=  -0.179696954117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2315
  RMM-DIIS:  cpu time      0.8551: real time      0.8613
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2116: real time      1.2210

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3432623E-04  (-0.5291706E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1376822 magnetization 

  free energy =  -0.179696957549E+04  energy without entropy=  -0.179696957549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6742: real time      0.6779
    FORCOR:  cpu time      0.1049: real time      0.1053
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.96957549 eV

  energy  without entropy=    -1796.96957549  energy(sigma->0) =    -1796.96957549
 
 d Force = 0.1295309E+00[ 0.578E-01, 0.201E+00]  d Energy = 0.1298513E+00-0.320E-03
 d Force =-0.2492203E+00[-0.610E+00, 0.111E+00]  d Ewald  =-0.2494261E+00 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.911831    1.161089
  FORCE total and by dimension   20.110648    2.579526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.969575  see above
  kinetic energy EKIN   =        14.553942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.415633 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1868: real time      0.1973
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135952.39 KBytes
  max/ min on nodes  :       7028.64       4338.75

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.7730: real time      8.8507


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8572: real time      2.8777
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9812: real time      3.0025

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1180627E+00  (-0.3991526E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1325115 magnetization 

  free energy =  -0.179708760391E+04  energy without entropy=  -0.179708760391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0213: real time      1.0292
    ORTHCH:  cpu time      0.0563: real time      0.0571
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2111603E-02  (-0.2204046E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1338066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.179708971551E+04  energy without entropy=  -0.179708971551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2258: real time      1.2355
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6486

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5327176E-03  (-0.5339218E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1345466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796  0.6796

  free energy =  -0.179709024823E+04  energy without entropy=  -0.179709024823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8746: real time      0.8816
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2393

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3670891E-04  (-0.6352659E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1345466 magnetization 

  free energy =  -0.179709028494E+04  energy without entropy=  -0.179709028494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6862: real time      0.6969
    FORCOR:  cpu time      0.1021: real time      0.1027
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.09028494 eV

  energy  without entropy=    -1797.09028494  energy(sigma->0) =    -1797.09028494
 
 d Force = 0.1202369E+00[ 0.478E-01, 0.193E+00]  d Energy = 0.1207094E+00-0.473E-03
 d Force =-0.2773678E+00[-0.639E+00, 0.846E-01]  d Ewald  =-0.2775748E+00 0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0832


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.987104    1.153748
  FORCE total and by dimension   19.983509    2.698716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.090285  see above
  kinetic energy EKIN   =        14.674007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.416278 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1964: real time      0.2581
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135956.38 KBytes
  max/ min on nodes  :       7028.83       4336.70

    ORTHCH:  cpu time      0.2653: real time      0.2675
     LOOP+:  cpu time      8.7792: real time      8.9217


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0646
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time      3.0825: real time      3.1078
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2206: real time      3.2471

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1063290E+00  (-0.4373907E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1302701 magnetization 

  free energy =  -0.179719657721E+04  energy without entropy=  -0.179719657721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2447: real time      0.2469
  RMM-DIIS:  cpu time      1.0625: real time      1.0701
    ORTHCH:  cpu time      0.0730: real time      0.0734
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5112: real time      1.5224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2134429E-02  (-0.2276049E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1306812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.179719871164E+04  energy without entropy=  -0.179719871164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2355: real time      0.2371
  RMM-DIIS:  cpu time      1.2360: real time      1.2520
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6556: real time      1.6743

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5363522E-03  (-0.5398731E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1309621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524  0.7524

  free energy =  -0.179719924799E+04  energy without entropy=  -0.179719924799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      0.8992: real time      0.9059
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2623: real time      1.2715

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.2335515E-04  (-0.6792811E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1309621 magnetization 

  free energy =  -0.179719927135E+04  energy without entropy=  -0.179719927135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5879: real time      0.5913
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.19927135 eV

  energy  without entropy=    -1797.19927135  energy(sigma->0) =    -1797.19927135
 
 d Force = 0.1086257E+00[ 0.360E-01, 0.181E+00]  d Energy = 0.1089864E+00-0.361E-03
 d Force =-0.3172279E+00[-0.679E+00, 0.445E-01]  d Ewald  =-0.3174300E+00 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.020354    1.147434
  FORCE total and by dimension   19.874148    2.765904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.199271  see above
  kinetic energy EKIN   =        14.782512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.416759 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1838: real time      0.2255
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135953.74 KBytes
  max/ min on nodes  :       7030.75       4335.40

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.9958: real time      9.1127


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7811: real time      2.8020
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9056: real time      2.9274

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9350688E-01  (-0.2956148E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1262213 magnetization 

  free energy =  -0.179729275487E+04  energy without entropy=  -0.179729275487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1034
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0267: real time      1.0341
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4796: real time      1.4907

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938950E-02  (-0.2081519E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1277671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  0.5696

  free energy =  -0.179729469382E+04  energy without entropy=  -0.179729469382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2255: real time      1.2347
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6386: real time      1.6502

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5250661E-03  (-0.5274121E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1286536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  0.7870  0.7870

  free energy =  -0.179729521889E+04  energy without entropy=  -0.179729521889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0649
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.9059: real time      0.9124
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2711: real time      1.2800

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.2430149E-04  (-0.6494346E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1286536 magnetization 

  free energy =  -0.179729524319E+04  energy without entropy=  -0.179729524319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6230: real time      0.6264
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29524319 eV

  energy  without entropy=    -1797.29524319  energy(sigma->0) =    -1797.29524319
 
 d Force = 0.9557977E-01[ 0.227E-01, 0.168E+00]  d Energy = 0.9597185E-01-0.392E-03
 d Force =-0.3622859E+00[-0.722E+00,-0.212E-02]  d Ewald  =-0.3624573E+00 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.006995    1.141993
  FORCE total and by dimension   19.779901    2.778955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.295243  see above
  kinetic energy EKIN   =        14.878008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.417235 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1906: real time      0.2079
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135960.24 KBytes
  max/ min on nodes  :       7032.10       4330.95

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.6751: real time      8.7570


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7694: real time      2.7895
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8939: real time      2.9149

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7946849E-01  (-0.3077310E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1250795 magnetization 

  free energy =  -0.179737468738E+04  energy without entropy=  -0.179737468738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.0643: real time      1.0752
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4742: real time      1.4879

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944869E-02  (-0.2057717E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1254574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.179737663225E+04  energy without entropy=  -0.179737663225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2531: real time      1.2676
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6618: real time      1.6789

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5178508E-03  (-0.5164456E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1257588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.179737715010E+04  energy without entropy=  -0.179737715010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8768: real time      0.8835
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2346: real time      1.2437

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3494391E-04  (-0.6082479E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1257588 magnetization 

  free energy =  -0.179737718504E+04  energy without entropy=  -0.179737718504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5857: real time      0.5899
    FORCOR:  cpu time      0.1218: real time      0.1222
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37718504 eV

  energy  without entropy=    -1797.37718504  energy(sigma->0) =    -1797.37718504
 
 d Force = 0.8155468E-01[ 0.860E-02, 0.155E+00]  d Energy = 0.8194185E-01-0.387E-03
 d Force =-0.4071972E+00[-0.765E+00,-0.496E-01]  d Ewald  =-0.4073288E+00 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.944378    1.137331
  FORCE total and by dimension   19.699148    2.736909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.377185  see above
  kinetic energy EKIN   =        14.959502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.417683 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1845: real time      0.2219
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.33 KBytes
  max/ min on nodes  :       7034.54       4332.02

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6233: real time      8.7321


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7786: real time      2.7987
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9027: real time      2.9237

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6482275E-01  (-0.3429378E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1219079 magnetization 

  free energy =  -0.179744197285E+04  energy without entropy=  -0.179744197285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0253: real time      1.0325
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1965324E-02  (-0.2045377E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1231719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  0.7499

  free energy =  -0.179744393818E+04  energy without entropy=  -0.179744393818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2461: real time      1.2550
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6564: real time      1.6679

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4920772E-03  (-0.4893387E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1239879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109  0.7109

  free energy =  -0.179744443025E+04  energy without entropy=  -0.179744443025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8619: real time      0.8680
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2184: real time      1.2268

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4497387E-04  (-0.5900251E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1239879 magnetization 

  free energy =  -0.179744447523E+04  energy without entropy=  -0.179744447523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6167: real time      0.6201
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0630: real time      0.0632
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.44447523 eV

  energy  without entropy=    -1797.44447523  energy(sigma->0) =    -1797.44447523
 
 d Force = 0.6694717E-01[-0.602E-02, 0.140E+00]  d Energy = 0.6729018E-01-0.343E-03
 d Force =-0.4476734E+00[-0.802E+00,-0.933E-01]  d Ewald  =-0.4477529E+00 0.795E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.832828    1.133259
  FORCE total and by dimension   19.628627    2.642029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.444475  see above
  kinetic energy EKIN   =        15.026402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.418073 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1908: real time      0.2018
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.43 KBytes
  max/ min on nodes  :       7034.92       4329.05

    ORTHCH:  cpu time      0.2250: real time      0.2265
     LOOP+:  cpu time      8.6082: real time      8.6859


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8130: real time      2.8333
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9374: real time      2.9585

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4963332E-01  (-0.2631322E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1210570 magnetization 

  free energy =  -0.179749406358E+04  energy without entropy=  -0.179749406358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0264: real time      1.0339
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4472

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1984241E-02  (-0.2070374E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1215216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.7235

  free energy =  -0.179749604782E+04  energy without entropy=  -0.179749604782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2337: real time      1.2453
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6434: real time      1.6576

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5559947E-03  (-0.5576202E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1219879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402  0.6402

  free energy =  -0.179749660381E+04  energy without entropy=  -0.179749660381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      0.8562: real time      0.8624
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2104: real time      1.2195

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.4050761E-04  (-0.5455993E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1219879 magnetization 

  free energy =  -0.179749664432E+04  energy without entropy=  -0.179749664432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.49664432 eV

  energy  without entropy=    -1797.49664432  energy(sigma->0) =    -1797.49664432
 
 d Force = 0.5175214E-01[-0.214E-01, 0.125E+00]  d Energy = 0.5216909E-01-0.417E-03
 d Force =-0.4807035E+00[-0.831E+00,-0.130E+00]  d Ewald  =-0.4807360E+00 0.326E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.812364    1.129674
  FORCE total and by dimension   19.566526    2.499146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.496644  see above
  kinetic energy EKIN   =        15.078115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.418529 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2258
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135961.21 KBytes
  max/ min on nodes  :       7037.40       4326.95

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5649: real time      8.6706


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7883: real time      2.8088
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0624: real time      0.0626
    MIXING:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      2.9323: real time      2.9536

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3346983E-01  (-0.3426314E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1195339 magnetization 

  free energy =  -0.179753007365E+04  energy without entropy=  -0.179753007365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0697
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0262: real time      1.0337
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4460: real time      1.4562

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2197009E-02  (-0.2274825E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1202864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078

  free energy =  -0.179753227066E+04  energy without entropy=  -0.179753227066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.2336: real time      1.2425
    ORTHCH:  cpu time      0.0861: real time      0.0865
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6760: real time      1.6878

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5986445E-03  (-0.5989744E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1208239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145  0.6145

  free energy =  -0.179753286930E+04  energy without entropy=  -0.179753286930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2905: real time      0.2921
  RMM-DIIS:  cpu time      0.8732: real time      0.8796
    ORTHCH:  cpu time      0.0557: real time      0.0564
       DOS:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      1.2985: real time      1.3077

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4096588E-04  (-0.6102456E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1208239 magnetization 

  free energy =  -0.179753291027E+04  energy without entropy=  -0.179753291027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0813: real time      0.0817
    FORLOC:  cpu time      0.0421: real time      0.0422
    FORNL :  cpu time      0.5916: real time      0.5949
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.53291027 eV

  energy  without entropy=    -1797.53291027  energy(sigma->0) =    -1797.53291027
 
 d Force = 0.3586426E-01[-0.375E-01, 0.109E+00]  d Energy = 0.3626595E-01-0.402E-03
 d Force =-0.5042972E+00[-0.851E+00,-0.158E+00]  d Ewald  =-0.5042735E+00-0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0822


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.830720    1.126790
  FORCE total and by dimension   19.516573    2.521745
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.532910  see above
  kinetic energy EKIN   =        15.113951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.418959 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   382.366
 mean temperature <T/S>/<1/S>  :   382.366

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1937: real time      0.2259
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135966.47 KBytes
  max/ min on nodes  :       7038.45       4323.52

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.7402: real time      8.8425


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8059: real time      2.8263
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9288: real time      2.9501

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1721168E-01  (-0.3943793E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1190673 magnetization 

  free energy =  -0.179755008098E+04  energy without entropy=  -0.179755008098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2550: real time      0.2566
  RMM-DIIS:  cpu time      1.0214: real time      1.0293
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2119292E-02  (-0.2218313E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1190233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547

  free energy =  -0.179755220027E+04  energy without entropy=  -0.179755220027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2292: real time      0.2337
  RMM-DIIS:  cpu time      1.2531: real time      1.2625
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6635: real time      1.6784

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5226943E-03  (-0.5213224E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1191389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082  0.7082

  free energy =  -0.179755272297E+04  energy without entropy=  -0.179755272297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.8776: real time      0.8850
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2349: real time      1.2448

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3460910E-04  (-0.6565273E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1191389 magnetization 

  free energy =  -0.179755275758E+04  energy without entropy=  -0.179755275758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.55275758 eV

  energy  without entropy=    -1797.55275758  energy(sigma->0) =    -1797.55275758
 
 d Force = 0.1937966E-01[-0.542E-01, 0.929E-01]  d Energy = 0.1984731E-01-0.468E-03
 d Force =-0.5165044E+00[-0.859E+00,-0.174E+00]  d Ewald  =-0.5164429E+00-0.615E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.761557    1.124946
  FORCE total and by dimension   19.484643    2.506577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.552758  see above
  kinetic energy EKIN   =        15.133323
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.419435 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1894: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.15 KBytes
  max/ min on nodes  :       7037.43       4323.02

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.6270: real time      8.7055


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.1028: real time      3.1280
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2351: real time      3.2616

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3274084E-03  (-0.2879479E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1167814 magnetization 

  free energy =  -0.179755305038E+04  energy without entropy=  -0.179755305038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2433: real time      0.2451
  RMM-DIIS:  cpu time      1.0658: real time      1.0736
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4948: real time      1.5055

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1988197E-02  (-0.2119594E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1177864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5420
  0.5420

  free energy =  -0.179755503857E+04  energy without entropy=  -0.179755503857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.2313: real time      1.2407
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6498: real time      1.6619

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5366967E-03  (-0.5429332E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1184627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  0.7401  0.7401

  free energy =  -0.179755557527E+04  energy without entropy=  -0.179755557527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.9038: real time      0.9101
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2658: real time      1.2745

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.2000654E-04  (-0.6229094E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1184627 magnetization 

  free energy =  -0.179755559528E+04  energy without entropy=  -0.179755559528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5886
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.55559528 eV

  energy  without entropy=    -1797.55559528  energy(sigma->0) =    -1797.55559528
 
 d Force = 0.2418495E-02[-0.713E-01, 0.762E-01]  d Energy = 0.2837699E-02-0.419E-03
 d Force =-0.5153695E+00[-0.853E+00,-0.178E+00]  d Ewald  =-0.5152936E+00-0.759E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.668984    1.124612
  FORCE total and by dimension   19.478844    2.437222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.555595  see above
  kinetic energy EKIN   =        15.135770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.419825 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1844: real time      0.2349
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135972.42 KBytes
  max/ min on nodes  :       7038.16       4323.64

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.9883: real time      9.1082


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7600: real time      2.7812
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0670: real time      0.0674
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9010: real time      2.9233

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1697701E-01  (-0.3352436E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1174395 magnetization 

  free energy =  -0.179753859826E+04  energy without entropy=  -0.179753859826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0950
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2790: real time      0.2813
  RMM-DIIS:  cpu time      1.1922: real time      1.2036
    ORTHCH:  cpu time      0.0658: real time      0.0667
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0672: real time      0.0677
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7134: real time      1.7304

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2216576E-02  (-0.2347077E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1173181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  0.5700

  free energy =  -0.179754081484E+04  energy without entropy=  -0.179754081484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0721
    SETDIJ:  cpu time      0.0152: real time      0.0152
    EDDIAG:  cpu time      0.2792: real time      0.2819
  RMM-DIIS:  cpu time      1.4208: real time      1.4331
    ORTHCH:  cpu time      0.0805: real time      0.0811
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.0631: real time      0.0635
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9384: real time      1.9552

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.6100094E-03  (-0.6119413E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1174198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  0.7673  0.7673

  free energy =  -0.179754142485E+04  energy without entropy=  -0.179754142485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.3209: real time      0.3231
  RMM-DIIS:  cpu time      1.0082: real time      1.0158
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4769

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.3599554E-04  (-0.7219010E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1174198 magnetization 

  free energy =  -0.179754146085E+04  energy without entropy=  -0.179754146084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0591: real time      0.0595
    FORLOC:  cpu time      0.0428: real time      0.0429
    FORNL :  cpu time      0.6346: real time      0.6393
    FORCOR:  cpu time      0.1091: real time      0.1096
    FORHAR:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.54146085 eV

  energy  without entropy=    -1797.54146084  energy(sigma->0) =    -1797.54146084
 
 d Force =-0.1447322E-01[-0.882E-01, 0.592E-01]  d Energy =-0.1413443E-01-0.339E-03
 d Force =-0.4983847E+00[-0.831E+00,-0.166E+00]  d Ewald  =-0.4983016E+00-0.831E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.648301    1.126115
  FORCE total and by dimension   19.504890    2.415600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.541461  see above
  kinetic energy EKIN   =        15.121379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.420081 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1903: real time      0.2302
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135957.82 KBytes
  max/ min on nodes  :       7038.70       4321.50

    ORTHCH:  cpu time      0.2860: real time      0.2875
     LOOP+:  cpu time      9.5042: real time      9.6222


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.1809: real time      3.2098
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0673: real time      0.0681
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3226: real time      3.3530

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3258605E-01  (-0.3636723E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1157843 magnetization 

  free energy =  -0.179750883880E+04  energy without entropy=  -0.179750883880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0672
    SETDIJ:  cpu time      0.0147: real time      0.0147
    EDDIAG:  cpu time      0.2816: real time      0.2841
  RMM-DIIS:  cpu time      1.1844: real time      1.1944
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6763: real time      1.6905

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2166738E-02  (-0.2280253E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1162277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004

  free energy =  -0.179751100554E+04  energy without entropy=  -0.179751100554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2687: real time      0.2718
  RMM-DIIS:  cpu time      1.3438: real time      1.3540
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8097: real time      1.8243

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5880120E-03  (-0.5818507E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1167820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313  0.7313

  free energy =  -0.179751159355E+04  energy without entropy=  -0.179751159355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2529: real time      0.2546
  RMM-DIIS:  cpu time      0.9384: real time      0.9455
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3233: real time      1.3330

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4687317E-04  (-0.6817603E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1167820 magnetization 

  free energy =  -0.179751164042E+04  energy without entropy=  -0.179751164042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.7026: real time      0.7126
    FORCOR:  cpu time      0.1047: real time      0.1051
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.51164042 eV

  energy  without entropy=    -1797.51164042  energy(sigma->0) =    -1797.51164042
 
 d Force =-0.3027229E-01[-0.104E+00, 0.431E-01]  d Energy =-0.2982042E-01-0.452E-03
 d Force =-0.4625527E+00[-0.789E+00,-0.136E+00]  d Ewald  =-0.4624782E+00-0.745E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.742931    1.129731
  FORCE total and by dimension   19.567516    2.390237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.511640  see above
  kinetic energy EKIN   =        15.091252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.420389 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1856: real time      0.2409
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135947.82 KBytes
  max/ min on nodes  :       7037.91       4322.76

    ORTHCH:  cpu time      0.2291: real time      0.2305
     LOOP+:  cpu time      9.6047: real time      9.7477


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7870: real time      2.8066
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9113: real time      2.9318

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4602294E-01  (-0.3410976E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1154105 magnetization 

  free energy =  -0.179746557061E+04  energy without entropy=  -0.179746557060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0256: real time      1.0330
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4455: real time      1.4556

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1961497E-02  (-0.2046833E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1155681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  0.7892

  free energy =  -0.179746753210E+04  energy without entropy=  -0.179746753210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0861
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2536: real time      0.2551
  RMM-DIIS:  cpu time      1.2254: real time      1.2350
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6810: real time      1.6981

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5111104E-03  (-0.5050931E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1158865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  0.7397  0.7397

  free energy =  -0.179746804321E+04  energy without entropy=  -0.179746804321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8686: real time      0.8751
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2268: real time      1.2356

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.4601163E-04  (-0.5745208E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1158865 magnetization 

  free energy =  -0.179746808922E+04  energy without entropy=  -0.179746808922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.46808922 eV

  energy  without entropy=    -1797.46808922  energy(sigma->0) =    -1797.46808922
 
 d Force =-0.4402995E-01[-0.117E+00, 0.288E-01]  d Energy =-0.4355120E-01-0.479E-03
 d Force =-0.4046789E+00[-0.725E+00,-0.847E-01]  d Ewald  =-0.4046194E+00-0.596E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.811087    1.135576
  FORCE total and by dimension   19.668754    2.368867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.468089  see above
  kinetic energy EKIN   =        15.047433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.420657 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1917: real time      0.2034
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.26 KBytes
  max/ min on nodes  :       7039.81       4320.86

    ORTHCH:  cpu time      0.2234: real time      0.2253
     LOOP+:  cpu time      8.6075: real time      8.6868


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7351: real time      2.7559
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8574: real time      2.8790

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5697944E-01  (-0.3063921E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1146491 magnetization 

  free energy =  -0.179741106377E+04  energy without entropy=  -0.179741106377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.0315: real time      1.0393
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4454: real time      1.4562

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2104841E-02  (-0.2178410E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1149759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095

  free energy =  -0.179741316861E+04  energy without entropy=  -0.179741316861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.2346: real time      1.2442
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6443: real time      1.6565

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5825685E-03  (-0.5801061E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1153959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569  0.6569

  free energy =  -0.179741375118E+04  energy without entropy=  -0.179741375118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8694: real time      0.8762
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2270: real time      1.2362

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4705885E-04  (-0.5948342E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1153959 magnetization 

  free energy =  -0.179741379824E+04  energy without entropy=  -0.179741379824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0422: real time      0.0423
    FORNL :  cpu time      0.7107: real time      0.7158
    FORCOR:  cpu time      0.1227: real time      0.1233
    FORHAR:  cpu time      0.0620: real time      0.0623
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.41379824 eV

  energy  without entropy=    -1797.41379824  energy(sigma->0) =    -1797.41379824
 
 d Force =-0.5472966E-01[-0.127E+00, 0.172E-01]  d Energy =-0.5429098E-01-0.439E-03
 d Force =-0.3217361E+00[-0.634E+00,-0.902E-02]  d Ewald  =-0.3216991E+00-0.369E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.900559    1.143260
  FORCE total and by dimension   19.801844    2.377663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.413798  see above
  kinetic energy EKIN   =        14.992970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.420828 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2061: real time      0.2456
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135928.80 KBytes
  max/ min on nodes  :       7040.92       4319.97

    ORTHCH:  cpu time      0.2619: real time      0.2637
     LOOP+:  cpu time      8.7760: real time      8.8832


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0650
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      3.1148: real time      3.1372
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.2515: real time      3.2749

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6326137E-01  (-0.3266875E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1145001 magnetization 

  free energy =  -0.179735048981E+04  energy without entropy=  -0.179735048981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2410: real time      0.2425
  RMM-DIIS:  cpu time      1.0961: real time      1.1141
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5230: real time      1.5438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1873770E-02  (-0.1929272E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1143126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.179735236358E+04  energy without entropy=  -0.179735236358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.2722: real time      1.2814
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6881: real time      1.7001

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4842752E-03  (-0.4832144E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1144270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284  0.6284

  free energy =  -0.179735284785E+04  energy without entropy=  -0.179735284785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      0.8654: real time      0.8720
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2261: real time      1.2351

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3851789E-04  (-0.5444212E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1144270 magnetization 

  free energy =  -0.179735288637E+04  energy without entropy=  -0.179735288637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6012: real time      0.6055
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.35288637 eV

  energy  without entropy=    -1797.35288637  energy(sigma->0) =    -1797.35288637
 
 d Force =-0.6136849E-01[-0.132E+00, 0.952E-02]  d Energy =-0.6091187E-01-0.457E-03
 d Force =-0.2114733E+00[-0.516E+00, 0.935E-01]  d Ewald  =-0.2114667E+00-0.656E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.115717    1.152273
  FORCE total and by dimension   19.957961    2.370920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.352886  see above
  kinetic energy EKIN   =        14.931911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.420975 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1905: real time      0.2018
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.03 KBytes
  max/ min on nodes  :       7040.95       4319.30

    ORTHCH:  cpu time      0.2272: real time      0.2287
     LOOP+:  cpu time      9.0572: real time      9.1461


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7763: real time      2.8029
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9006: real time      2.9282

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6470220E-01  (-0.2627731E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1135012 magnetization 

  free energy =  -0.179728814566E+04  energy without entropy=  -0.179728814566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0241: real time      1.0317
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693241E-02  (-0.1766750E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1136650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4971
  0.4971

  free energy =  -0.179728983890E+04  energy without entropy=  -0.179728983890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2542: real time      1.2663
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6617: real time      1.6763

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4386475E-03  (-0.4408518E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1139149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.179729027755E+04  energy without entropy=  -0.179729027755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.8685: real time      0.8761
    ORTHCH:  cpu time      0.0573: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2250: real time      1.2354

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2423383E-04  (-0.5219389E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1139149 magnetization 

  free energy =  -0.179729030178E+04  energy without entropy=  -0.179729030178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6453: real time      0.6490
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29030178 eV

  energy  without entropy=    -1797.29030178  energy(sigma->0) =    -1797.29030178
 
 d Force =-0.6306053E-01[-0.133E+00, 0.643E-02]  d Energy =-0.6258459E-01-0.476E-03
 d Force =-0.7264983E-01[-0.370E+00, 0.225E+00]  d Ewald  =-0.7265901E-01 0.917E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.307829    1.161614
  FORCE total and by dimension   20.119747    2.351354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.290302  see above
  kinetic energy EKIN   =        14.869170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.421132 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1849: real time      0.2325
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135939.70 KBytes
  max/ min on nodes  :       7039.20       4319.95

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6236: real time      8.7461


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7284: real time      2.7485
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8538: real time      2.8749

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6174072E-01  (-0.2846823E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1133269 magnetization 

  free energy =  -0.179722853682E+04  energy without entropy=  -0.179722853682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2332
  RMM-DIIS:  cpu time      1.1097: real time      1.1180
    ORTHCH:  cpu time      0.0599: real time      0.0604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5335: real time      1.5450

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1952480E-02  (-0.2026509E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1129929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4904
  0.4904

  free energy =  -0.179723048930E+04  energy without entropy=  -0.179723048930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2554: real time      0.2596
  RMM-DIIS:  cpu time      1.2887: real time      1.2993
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7349: real time      1.7509

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5312650E-03  (-0.5324992E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1129933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.179723102057E+04  energy without entropy=  -0.179723102057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2423: real time      0.2438
  RMM-DIIS:  cpu time      0.9175: real time      0.9243
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2898: real time      1.2991

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3246226E-04  (-0.6161734E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1129933 magnetization 

  free energy =  -0.179723105303E+04  energy without entropy=  -0.179723105303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0533
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5953: real time      0.5988
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.23105303 eV

  energy  without entropy=    -1797.23105303  energy(sigma->0) =    -1797.23105303
 
 d Force =-0.5968362E-01[-0.128E+00, 0.869E-02]  d Energy =-0.5924875E-01-0.435E-03
 d Force = 0.9440022E-01[-0.195E+00, 0.384E+00]  d Ewald  = 0.9437726E-01 0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.469522    1.170774
  FORCE total and by dimension   20.278399    2.318932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.231053  see above
  kinetic energy EKIN   =        14.809794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.421259 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1867: real time      0.2074
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135949.91 KBytes
  max/ min on nodes  :       7036.88       4319.65

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.7695: real time      8.8575


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8158: real time      2.8367
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9401: real time      2.9619

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5405704E-01  (-0.3797498E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1117256 magnetization 

  free energy =  -0.179717696353E+04  energy without entropy=  -0.179717696353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2369: real time      0.2386
  RMM-DIIS:  cpu time      1.0371: real time      1.0447
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4808: real time      1.4920

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2139033E-02  (-0.2217389E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1118761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770

  free energy =  -0.179717910256E+04  energy without entropy=  -0.179717910256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.2642: real time      1.2734
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6786: real time      1.6905

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5932881E-03  (-0.5900576E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1121054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.7100  0.7100

  free energy =  -0.179717969585E+04  energy without entropy=  -0.179717969585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.9307: real time      0.9378
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2913: real time      1.3009

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3954212E-04  (-0.6468600E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1121054 magnetization 

  free energy =  -0.179717973539E+04  energy without entropy=  -0.179717973539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5956: real time      0.6034
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.17973539 eV

  energy  without entropy=    -1797.17973539  energy(sigma->0) =    -1797.17973539
 
 d Force =-0.5164074E-01[-0.119E+00, 0.156E-01]  d Energy =-0.5131763E-01-0.323E-03
 d Force = 0.2874383E+00[ 0.451E-02, 0.570E+00]  d Ewald  = 0.2874090E+00 0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.600608    1.179190
  FORCE total and by dimension   20.424174    2.599992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.179735  see above
  kinetic energy EKIN   =        14.758427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.421308 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   387.828
 mean temperature <T/S>/<1/S>  :   387.828

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1905: real time      0.2447
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135947.45 KBytes
  max/ min on nodes  :       7032.73       4321.00

    ORTHCH:  cpu time      0.2597: real time      0.2611
     LOOP+:  cpu time      8.7835: real time      8.9079


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0664
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8265: real time      2.8478
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9564: real time      2.9785

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4145720E-01  (-0.3799838E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1110783 magnetization 

  free energy =  -0.179713823865E+04  energy without entropy=  -0.179713823865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0219: real time      1.0299
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038989E-02  (-0.2119118E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1109101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948

  free energy =  -0.179714027764E+04  energy without entropy=  -0.179714027764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2426: real time      1.2580
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6524: real time      1.6705

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5606513E-03  (-0.5551959E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1109547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591  0.6591

  free energy =  -0.179714083829E+04  energy without entropy=  -0.179714083829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8653: real time      0.8718
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2336

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4554010E-04  (-0.5934803E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1109547 magnetization 

  free energy =  -0.179714088383E+04  energy without entropy=  -0.179714088383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1039: real time      0.1043
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.14088383 eV

  energy  without entropy=    -1797.14088383  energy(sigma->0) =    -1797.14088383
 
 d Force =-0.3925615E-01[-0.105E+00, 0.270E-01]  d Energy =-0.3885156E-01-0.405E-03
 d Force = 0.5032000E+00[ 0.226E+00, 0.780E+00]  d Ewald  = 0.5031771E+00 0.229E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.683940    1.186106
  FORCE total and by dimension   20.543962    2.844905
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.140884  see above
  kinetic energy EKIN   =        14.719391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.421493 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1896: real time      0.1999
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.60 KBytes
  max/ min on nodes  :       7030.72       4323.40

    ORTHCH:  cpu time      0.2754: real time      0.2768
     LOOP+:  cpu time      8.6670: real time      8.7478


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8589: real time      2.8799
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9832: real time      3.0051

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2521260E-01  (-0.3408377E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1093731 magnetization 

  free energy =  -0.179711562569E+04  energy without entropy=  -0.179711562569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0663
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0248: real time      1.0327
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4510

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1878167E-02  (-0.1962062E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1095368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.179711750386E+04  energy without entropy=  -0.179711750386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.2131: real time      1.2228
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6246: real time      1.6371

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4765988E-03  (-0.4711637E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1097046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395  0.6395

  free energy =  -0.179711798046E+04  energy without entropy=  -0.179711798046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8697: real time      0.8768
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2282: real time      1.2377

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4442043E-04  (-0.5536568E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1097046 magnetization 

  free energy =  -0.179711802488E+04  energy without entropy=  -0.179711802488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0379: real time      0.0383
    FORNL :  cpu time      0.5813: real time      0.5848
    FORCOR:  cpu time      0.1043: real time      0.1047
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.11802488 eV

  energy  without entropy=    -1797.11802488  energy(sigma->0) =    -1797.11802488
 
 d Force =-0.2324009E-01[-0.887E-01, 0.422E-01]  d Energy =-0.2285896E-01-0.381E-03
 d Force = 0.7366471E+00[ 0.464E+00, 0.101E+01]  d Ewald  = 0.7366340E+00 0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.719794    1.191557
  FORCE total and by dimension   20.638370    3.044053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.118025  see above
  kinetic energy EKIN   =        14.696314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.421711 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1910: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.73 KBytes
  max/ min on nodes  :       7029.95       4323.09

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.6115: real time      8.6935


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8079: real time      2.8294
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0588: real time      0.0592
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9412: real time      2.9637

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6699196E-02  (-0.2629438E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1079957 magnetization 

  free energy =  -0.179711128126E+04  energy without entropy=  -0.179711128126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2517: real time      0.2533
  RMM-DIIS:  cpu time      1.0740: real time      1.0824
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5173: real time      1.5286

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1914706E-02  (-0.1984367E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1080826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513

  free energy =  -0.179711319597E+04  energy without entropy=  -0.179711319597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2417: real time      0.2434
  RMM-DIIS:  cpu time      1.2624: real time      1.2742
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6892: real time      1.7040

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5421988E-03  (-0.5425707E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1081990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235  0.6235

  free energy =  -0.179711373817E+04  energy without entropy=  -0.179711373817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2690: real time      0.2706
  RMM-DIIS:  cpu time      0.9132: real time      0.9202
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3118: real time      1.3212

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3820834E-04  (-0.5240390E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1081990 magnetization 

  free energy =  -0.179711377637E+04  energy without entropy=  -0.179711377637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5901: real time      0.5935
    FORCOR:  cpu time      0.1020: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.11377637 eV

  energy  without entropy=    -1797.11377637  energy(sigma->0) =    -1797.11377637
 
 d Force =-0.4685437E-02[-0.697E-01, 0.603E-01]  d Energy =-0.4248503E-02-0.437E-03
 d Force = 0.9823902E+00[ 0.713E+00, 0.125E+01]  d Ewald  = 0.9823941E+00-0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.704537    1.195149
  FORCE total and by dimension   20.700592    3.188507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.113776  see above
  kinetic energy EKIN   =        14.691726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.422050 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1875: real time      0.2289
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.69 KBytes
  max/ min on nodes  :       7030.74       4324.59

    ORTHCH:  cpu time      0.2269: real time      0.2283
     LOOP+:  cpu time      8.8107: real time      8.9204


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.9791: real time      3.0028
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1052: real time      3.1297

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1307897E-01  (-0.3309792E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1062276 magnetization 

  free energy =  -0.179712681714E+04  energy without entropy=  -0.179712681714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0698: real time      1.0778
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4787: real time      1.4893

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2056672E-02  (-0.2146701E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1064958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  0.5881

  free energy =  -0.179712887381E+04  energy without entropy=  -0.179712887381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      1.2260: real time      1.2363
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6374: real time      1.6507

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5535547E-03  (-0.5542560E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1067830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095  0.7095

  free energy =  -0.179712942736E+04  energy without entropy=  -0.179712942736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0198: real time      0.0198
    EDDIAG:  cpu time      0.2368: real time      0.2384
  RMM-DIIS:  cpu time      0.8885: real time      0.8951
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2622: real time      1.2712

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3312308E-04  (-0.6123610E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1067830 magnetization 

  free energy =  -0.179712946049E+04  energy without entropy=  -0.179712946049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5808: real time      0.5901
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12946049 eV

  energy  without entropy=    -1797.12946049  energy(sigma->0) =    -1797.12946049
 
 d Force = 0.1521819E-01[-0.496E-01, 0.801E-01]  d Energy = 0.1568411E-01-0.466E-03
 d Force = 0.1234576E+01[ 0.966E+00, 0.150E+01]  d Ewald  = 0.1234590E+01-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.640053    1.197055
  FORCE total and by dimension   20.733600    3.280154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.129460  see above
  kinetic energy EKIN   =        14.706979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.422481 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1846: real time      0.2330
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135943.01 KBytes
  max/ min on nodes  :       7028.59       4326.30

    ORTHCH:  cpu time      0.2230: real time      0.2247
     LOOP+:  cpu time      8.8178: real time      8.9403


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8463: real time      2.8718
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9711: real time      2.9976

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3354390E-01  (-0.3422704E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1044302 magnetization 

  free energy =  -0.179716297126E+04  energy without entropy=  -0.179716297126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0683: real time      1.0766
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4906

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944900E-02  (-0.2031224E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1048890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570

  free energy =  -0.179716491616E+04  energy without entropy=  -0.179716491616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2576: real time      1.2670
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6652: real time      1.6773

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5048128E-03  (-0.5058162E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1052082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168  0.7168

  free energy =  -0.179716542097E+04  energy without entropy=  -0.179716542097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0732
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8676: real time      0.8746
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2496

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2852122E-04  (-0.5801635E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1052082 magnetization 

  free energy =  -0.179716544949E+04  energy without entropy=  -0.179716544949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5797: real time      0.5832
    FORCOR:  cpu time      0.1034: real time      0.1038
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.16544949 eV

  energy  without entropy=    -1797.16544949  energy(sigma->0) =    -1797.16544949
 
 d Force = 0.3561079E-01[-0.292E-01, 0.100E+00]  d Energy = 0.3598901E-01-0.378E-03
 d Force = 0.1487534E+01[ 0.122E+01, 0.176E+01]  d Ewald  = 0.1487554E+01-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.530992    1.197734
  FORCE total and by dimension   20.745354    3.323719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.165449  see above
  kinetic energy EKIN   =        14.742575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.422874 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1865: real time      0.2034
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135942.98 KBytes
  max/ min on nodes  :       7026.12       4327.75

    ORTHCH:  cpu time      0.2231: real time      0.2246
     LOOP+:  cpu time      8.6911: real time      8.7793


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9868: real time      3.0110
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0625: real time      0.0629
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1212: real time      3.1463

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5372912E-01  (-0.3412812E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1025987 magnetization 

  free energy =  -0.179721915010E+04  energy without entropy=  -0.179721915010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2603: real time      0.2623
  RMM-DIIS:  cpu time      1.0953: real time      1.1032
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5511: real time      1.5624

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1884463E-02  (-0.1959698E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1032118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.5416

  free energy =  -0.179722103456E+04  energy without entropy=  -0.179722103456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2456: real time      0.2472
  RMM-DIIS:  cpu time      1.2658: real time      1.2751
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6988: real time      1.7109

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4638097E-03  (-0.4664594E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1035291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639  0.6639

  free energy =  -0.179722149837E+04  energy without entropy=  -0.179722149837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      0.8895: real time      0.8964
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2570: real time      1.2663

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2951776E-04  (-0.5682548E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1035291 magnetization 

  free energy =  -0.179722152789E+04  energy without entropy=  -0.179722152789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5880: real time      0.5914
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22152789 eV

  energy  without entropy=    -1797.22152789  energy(sigma->0) =    -1797.22152789
 
 d Force = 0.5565739E-01[-0.941E-02, 0.121E+00]  d Energy = 0.5607839E-01-0.421E-03
 d Force = 0.1735720E+01[ 0.147E+01, 0.200E+01]  d Ewald  = 0.1735743E+01-0.223E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.406324    1.197119
  FORCE total and by dimension   20.734711    3.318269
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.221528  see above
  kinetic energy EKIN   =        14.798171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.423357 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1929: real time      0.2035
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135948.73 KBytes
  max/ min on nodes  :       7022.93       4327.70

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.9858: real time      9.0820


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7716: real time      2.7918
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8959: real time      2.9169

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7253383E-01  (-0.3625153E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1011114 magnetization 

  free energy =  -0.179729403220E+04  energy without entropy=  -0.179729403220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0862
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      1.0547: real time      1.0627
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4900: real time      1.5010

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959800E-02  (-0.2046960E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1015579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  0.5749

  free energy =  -0.179729599200E+04  energy without entropy=  -0.179729599200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.2533: real time      1.2630
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6663: real time      1.6791

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4722619E-03  (-0.4727049E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1017852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766  0.6766

  free energy =  -0.179729646426E+04  energy without entropy=  -0.179729646426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0580
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9097: real time      0.9164
    ORTHCH:  cpu time      0.0550: real time      0.0552
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2648: real time      1.2738

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3265817E-04  (-0.5871391E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1017852 magnetization 

  free energy =  -0.179729649692E+04  energy without entropy=  -0.179729649692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5859
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29649692 eV

  energy  without entropy=    -1797.29649692  energy(sigma->0) =    -1797.29649692
 
 d Force = 0.7455498E-01[ 0.912E-02, 0.140E+00]  d Energy = 0.7496903E-01-0.414E-03
 d Force = 0.1973946E+01[ 0.170E+01, 0.225E+01]  d Ewald  = 0.1973954E+01-0.732E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.337947    1.195493
  FORCE total and by dimension   20.706542    3.264148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.296497  see above
  kinetic energy EKIN   =        14.872623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.423874 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1900: real time      0.2004
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135949.02 KBytes
  max/ min on nodes  :       7021.31       4328.48

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6577: real time      8.7326


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6900: real time      2.7116
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8137: real time      2.8362

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.8971114E-01  (-0.3627734E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0988091 magnetization 

  free energy =  -0.179738617540E+04  energy without entropy=  -0.179738617540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0473: real time      1.0623
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4765

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2091596E-02  (-0.2211738E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0997335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.179738826699E+04  energy without entropy=  -0.179738826699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2175: real time      1.2272
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6423

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5186011E-03  (-0.5162098E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1002123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835  0.6835

  free energy =  -0.179738878560E+04  energy without entropy=  -0.179738878560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2302
  RMM-DIIS:  cpu time      0.9238: real time      0.9306
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2800: real time      1.2893

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3792385E-04  (-0.6427208E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1002123 magnetization 

  free energy =  -0.179738882352E+04  energy without entropy=  -0.179738882352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5860
    FORCOR:  cpu time      0.1023: real time      0.1239
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.38882352 eV

  energy  without entropy=    -1797.38882352  energy(sigma->0) =    -1797.38882352
 
 d Force = 0.9194571E-01[ 0.262E-01, 0.158E+00]  d Energy = 0.9232660E-01-0.381E-03
 d Force = 0.2197507E+01[ 0.192E+01, 0.247E+01]  d Ewald  = 0.2197514E+01-0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.314922    1.192735
  FORCE total and by dimension   20.658776    3.167610
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.388824  see above
  kinetic energy EKIN   =        14.964420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.424404 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1845: real time      0.2210
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.14 KBytes
  max/ min on nodes  :       7016.71       4332.95

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5179: real time      8.6494


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8661: real time      2.8878
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9905: real time      3.0132

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1045666E+00  (-0.3516585E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0970421 magnetization 

  free energy =  -0.179749335217E+04  energy without entropy=  -0.179749335217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0645
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0205: real time      1.0287
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4447

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2315811E-02  (-0.2423029E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0981440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494

  free energy =  -0.179749566799E+04  energy without entropy=  -0.179749566799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2292
  RMM-DIIS:  cpu time      1.9812: real time      1.9961
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4032: real time      2.4212

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6502275E-03  (-0.6501526E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0987299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420  0.6420

  free energy =  -0.179749631821E+04  energy without entropy=  -0.179749631821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0627
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2544: real time      0.2563
  RMM-DIIS:  cpu time      0.9533: real time      0.9608
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3429: real time      1.3533

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.4284968E-04  (-0.6512478E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0987299 magnetization 

  free energy =  -0.179749636106E+04  energy without entropy=  -0.179749636106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.6296: real time      0.6334
    FORCOR:  cpu time      0.1073: real time      0.1078
    FORHAR:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.49636106 eV

  energy  without entropy=    -1797.49636106  energy(sigma->0) =    -1797.49636106
 
 d Force = 0.1071827E+00[ 0.408E-01, 0.174E+00]  d Energy = 0.1075375E+00-0.355E-03
 d Force = 0.2401607E+01[ 0.212E+01, 0.268E+01]  d Ewald  = 0.2401600E+01 0.778E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.339067    1.189170
  FORCE total and by dimension   20.597023    3.037614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.496361  see above
  kinetic energy EKIN   =        15.071410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.424951 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1881: real time      0.2222
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135948.20 KBytes
  max/ min on nodes  :       7015.43       4334.54

    ORTHCH:  cpu time      0.2375: real time      0.2392
     LOOP+:  cpu time      9.5903: real time      9.7039


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.8119: real time      2.8339
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9384: real time      2.9614

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1169405E+00  (-0.4408455E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0958313 magnetization 

  free energy =  -0.179761325867E+04  energy without entropy=  -0.179761325867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0550: real time      1.0626
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4669: real time      1.4772

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2353318E-02  (-0.2478806E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0967918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.179761561198E+04  energy without entropy=  -0.179761561198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2260: real time      1.2414
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6374: real time      1.6554

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.6186690E-03  (-0.6144658E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0973010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.179761623065E+04  energy without entropy=  -0.179761623065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.9441: real time      0.9510
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3021: real time      1.3115

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.4255050E-04  (-0.6996747E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0973010 magnetization 

  free energy =  -0.179761627320E+04  energy without entropy=  -0.179761627320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6191: real time      0.6275
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0612: real time      0.0620
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.61627320 eV

  energy  without entropy=    -1797.61627320  energy(sigma->0) =    -1797.61627320
 
 d Force = 0.1195542E+00[ 0.525E-01, 0.187E+00]  d Energy = 0.1199121E+00-0.358E-03
 d Force = 0.2581661E+01[ 0.230E+01, 0.286E+01]  d Ewald  = 0.2581651E+01 0.990E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.354000    1.184636
  FORCE total and by dimension   20.518500    2.918005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.616273  see above
  kinetic energy EKIN   =        15.190724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.425549 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   384.109
 mean temperature <T/S>/<1/S>  :   384.109

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1919: real time      0.2347
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135955.29 KBytes
  max/ min on nodes  :       7013.41       4335.04

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7340: real time      8.8524


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8615: real time      2.8822
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9847: real time      3.0062

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1262334E+00  (-0.3207803E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0948747 magnetization 

  free energy =  -0.179774246400E+04  energy without entropy=  -0.179774246400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2344
  RMM-DIIS:  cpu time      1.0307: real time      1.0384
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4549

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2071725E-02  (-0.2186338E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0957836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222

  free energy =  -0.179774453573E+04  energy without entropy=  -0.179774453573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2301: real time      1.2398
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6414: real time      1.6536

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5363330E-03  (-0.5364699E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0961647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891  0.6891

  free energy =  -0.179774507206E+04  energy without entropy=  -0.179774507206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.9300: real time      0.9409
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2878: real time      1.3011

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3614495E-04  (-0.6352474E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0961647 magnetization 

  free energy =  -0.179774510821E+04  energy without entropy=  -0.179774510821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5849
    FORCOR:  cpu time      0.1027: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.74510821 eV

  energy  without entropy=    -1797.74510821  energy(sigma->0) =    -1797.74510821
 
 d Force = 0.1284821E+00[ 0.606E-01, 0.196E+00]  d Energy = 0.1288350E+00-0.353E-03
 d Force = 0.2733240E+01[ 0.244E+01, 0.302E+01]  d Ewald  = 0.2733228E+01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.358539    1.179212
  FORCE total and by dimension   20.424544    2.933941
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.745108  see above
  kinetic energy EKIN   =        15.318915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.426193 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1851: real time      0.2300
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.82 KBytes
  max/ min on nodes  :       7010.22       4338.02

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6926: real time      8.8077


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7828: real time      2.8089
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9050: real time      2.9320

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1306805E+00  (-0.2563893E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0937062 magnetization 

  free energy =  -0.179787575259E+04  energy without entropy=  -0.179787575259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0783: real time      1.0865
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4880: real time      1.4989

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2153599E-02  (-0.2265067E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0948484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704

  free energy =  -0.179787790619E+04  energy without entropy=  -0.179787790619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2479: real time      0.2518
  RMM-DIIS:  cpu time      1.7772: real time      1.7898
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0488: real time      0.0491
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2043: real time      2.2219

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.6051986E-03  (-0.6081533E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0953327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890  0.6890

  free energy =  -0.179787851139E+04  energy without entropy=  -0.179787851139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2246: real time      0.2263
  RMM-DIIS:  cpu time      0.9747: real time      0.9833
    ORTHCH:  cpu time      0.0665: real time      0.0672
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3360: real time      1.3474

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3238078E-04  (-0.6444129E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0953327 magnetization 

  free energy =  -0.179787854377E+04  energy without entropy=  -0.179787854377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0660: real time      0.0666
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.6939: real time      0.6982
    FORCOR:  cpu time      0.1172: real time      0.1178
    FORHAR:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.87854377 eV

  energy  without entropy=    -1797.87854377  energy(sigma->0) =    -1797.87854377
 
 d Force = 0.1330918E+00[ 0.640E-01, 0.202E+00]  d Energy = 0.1334356E+00-0.344E-03
 d Force = 0.2851958E+01[ 0.256E+01, 0.315E+01]  d Ewald  = 0.2851939E+01 0.188E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.1014


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.352028    1.173014
  FORCE total and by dimension   20.317204    2.936103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.878544  see above
  kinetic energy EKIN   =        15.451673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.426871 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.2085: real time      0.2196
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135958.50 KBytes
  max/ min on nodes  :       7011.83       4338.52

    ORTHCH:  cpu time      0.2523: real time      0.2540
     LOOP+:  cpu time      9.4928: real time      9.6007


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time      2.9212: real time      2.9435
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0532: real time      3.0764

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1300950E+00  (-0.2650325E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0927908 magnetization 

  free energy =  -0.179800860638E+04  energy without entropy=  -0.179800860638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2386: real time      0.2402
  RMM-DIIS:  cpu time      1.0483: real time      1.0564
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4707: real time      1.4815

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2128406E-02  (-0.2250643E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0940786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.5899

  free energy =  -0.179801073479E+04  energy without entropy=  -0.179801073478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2371: real time      0.2389
  RMM-DIIS:  cpu time      1.2445: real time      1.2540
    ORTHCH:  cpu time      0.0582: real time      0.0587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6658: real time      1.6793

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.6052273E-03  (-0.6073153E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0947559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  0.7312  0.7312

  free energy =  -0.179801134002E+04  energy without entropy=  -0.179801134001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2825: real time      0.2841
  RMM-DIIS:  cpu time      0.9333: real time      0.9403
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3445: real time      1.3541

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2891897E-04  (-0.6327591E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0947559 magnetization 

  free energy =  -0.179801136894E+04  energy without entropy=  -0.179801136893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5847: real time      0.5890
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.01136894 eV

  energy  without entropy=    -1798.01136893  energy(sigma->0) =    -1798.01136893
 
 d Force = 0.1324657E+00[ 0.620E-01, 0.203E+00]  d Energy = 0.1328252E+00-0.359E-03
 d Force = 0.2934062E+01[ 0.263E+01, 0.324E+01]  d Ewald  = 0.2934033E+01 0.289E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.332594    1.166276
  FORCE total and by dimension   20.200492    2.924306
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.011369  see above
  kinetic energy EKIN   =        15.583771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.427598 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1897: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0073

 real space projection operators:
  total allocation   :     135968.26 KBytes
  max/ min on nodes  :       7010.70       4340.01

    ORTHCH:  cpu time      0.2249: real time      0.2264
     LOOP+:  cpu time      8.8790: real time      8.9605


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.0238: real time      3.0474
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1472: real time      3.1716

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1241873E+00  (-0.3235839E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0925907 magnetization 

  free energy =  -0.179813552735E+04  energy without entropy=  -0.179813552733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2644: real time      0.2659
  RMM-DIIS:  cpu time      1.0564: real time      1.0649
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5305: real time      1.5417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038543E-02  (-0.2147014E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0937888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.179813756589E+04  energy without entropy=  -0.179813756587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      1.2410: real time      1.2517
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6657

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5125835E-03  (-0.5097167E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0944560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7020  0.7020

  free energy =  -0.179813807848E+04  energy without entropy=  -0.179813807846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      0.8736: real time      0.8802
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2316: real time      1.2406

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3336849E-04  (-0.5824522E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0944560 magnetization 

  free energy =  -0.179813811184E+04  energy without entropy=  -0.179813811182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13811184 eV

  energy  without entropy=    -1798.13811182  energy(sigma->0) =    -1798.13811183
 
 d Force = 0.1263661E+00[ 0.548E-01, 0.198E+00]  d Energy = 0.1267429E+00-0.377E-03
 d Force = 0.2977006E+01[ 0.267E+01, 0.329E+01]  d Ewald  = 0.2976986E+01 0.207E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.298776    1.159368
  FORCE total and by dimension   20.080846    2.897645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.138112  see above
  kinetic energy EKIN   =        15.709756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.428355 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1882: real time      0.2084
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135979.27 KBytes
  max/ min on nodes  :       7011.30       4342.30

    ORTHCH:  cpu time      0.2250: real time      0.2268
     LOOP+:  cpu time      8.9039: real time      8.9937


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8318: real time      2.8526
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9565: real time      2.9782

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1125868E+00  (-0.3092220E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0925185 magnetization 

  free energy =  -0.179825066528E+04  energy without entropy=  -0.179825066523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0734
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2620: real time      0.2635
  RMM-DIIS:  cpu time      1.0216: real time      1.0293
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4795: real time      1.4899

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962931E-02  (-0.2046884E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0939491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729

  free energy =  -0.179825262821E+04  energy without entropy=  -0.179825262816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2572: real time      1.2671
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6771

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4793594E-03  (-0.4786688E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0946621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384  0.6384

  free energy =  -0.179825310757E+04  energy without entropy=  -0.179825310752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8740: real time      0.8807
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2385

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3932438E-04  (-0.5465311E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0946621 magnetization 

  free energy =  -0.179825314690E+04  energy without entropy=  -0.179825314684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.25314690 eV

  energy  without entropy=    -1798.25314684  energy(sigma->0) =    -1798.25314687
 
 d Force = 0.1146963E+00[ 0.417E-01, 0.188E+00]  d Energy = 0.1150351E+00-0.339E-03
 d Force = 0.2979557E+01[ 0.266E+01, 0.330E+01]  d Ewald  = 0.2979544E+01 0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.249335    1.152632
  FORCE total and by dimension   19.964177    2.855268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.253147  see above
  kinetic energy EKIN   =        15.824083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.429064 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1846: real time      0.2427
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.85 KBytes
  max/ min on nodes  :       7008.57       4341.47

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time      8.6724: real time      8.7952


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7391: real time      2.7592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8633: real time      2.8843

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9470794E-01  (-0.3610313E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0934698 magnetization 

  free energy =  -0.179834781551E+04  energy without entropy=  -0.179834781540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0229: real time      1.0303
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2421129E-02  (-0.2518664E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0947032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.179835023664E+04  energy without entropy=  -0.179835023652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2327: real time      1.2426
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6413: real time      1.6539

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.6560500E-03  (-0.6509588E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0953307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358  0.6358

  free energy =  -0.179835089269E+04  energy without entropy=  -0.179835089257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2298
  RMM-DIIS:  cpu time      0.8833: real time      0.8898
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2489

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.4795624E-04  (-0.6605058E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0953307 magnetization 

  free energy =  -0.179835094064E+04  energy without entropy=  -0.179835094053E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5784: real time      0.5819
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.35094064 eV

  energy  without entropy=    -1798.35094053  energy(sigma->0) =    -1798.35094059
 
 d Force = 0.9742920E-01[ 0.232E-01, 0.172E+00]  d Energy = 0.9779375E-01-0.365E-03
 d Force = 0.2942270E+01[ 0.262E+01, 0.327E+01]  d Ewald  = 0.2942260E+01 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.186433    1.146785
  FORCE total and by dimension   19.862891    2.799706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.350941  see above
  kinetic energy EKIN   =        15.921183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.429757 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1855: real time      0.2229
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.62 KBytes
  max/ min on nodes  :       7005.83       4342.34

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.5123: real time      8.6124


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7678: real time      2.7887
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8915: real time      2.9132

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7224256E-01  (-0.4107547E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0949412 magnetization 

  free energy =  -0.179842313524E+04  energy without entropy=  -0.179842313504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0609: real time      1.0695
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4707: real time      1.4819

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2684841E-02  (-0.2786403E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0960491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

  free energy =  -0.179842582009E+04  energy without entropy=  -0.179842581988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.2579: real time      1.2703
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6674: real time      1.6829

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.7038051E-03  (-0.6951984E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0965622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453  0.6453

  free energy =  -0.179842652389E+04  energy without entropy=  -0.179842652369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.9345: real time      0.9415
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2922: real time      1.3016

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.5379914E-04  (-0.7595089E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0965622 magnetization 

  free energy =  -0.179842657769E+04  energy without entropy=  -0.179842657749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0523: real time      0.0524
    FORNL :  cpu time      0.5808: real time      0.5845
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.42657769 eV

  energy  without entropy=    -1798.42657749  energy(sigma->0) =    -1798.42657759
 
 d Force = 0.7532246E-01[ 0.115E-03, 0.151E+00]  d Energy = 0.7563705E-01-0.315E-03
 d Force = 0.2867585E+01[ 0.254E+01, 0.320E+01]  d Ewald  = 0.2867574E+01 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.107457    1.142168
  FORCE total and by dimension   19.782936    2.729670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.426578  see above
  kinetic energy EKIN   =        15.996240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.430337 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1838: real time      0.2382
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135949.73 KBytes
  max/ min on nodes  :       7006.38       4341.55

    ORTHCH:  cpu time      0.2246: real time      0.2263
     LOOP+:  cpu time      8.6708: real time      8.7947


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7864: real time      2.8081
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9110: real time      2.9336

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4648163E-01  (-0.3906312E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0976577 magnetization 

  free energy =  -0.179847300552E+04  energy without entropy=  -0.179847300522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0590: real time      1.0679
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4690: real time      1.4806

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2597312E-02  (-0.2727420E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0981691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835

  free energy =  -0.179847560284E+04  energy without entropy=  -0.179847560252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2336: real time      0.2354
  RMM-DIIS:  cpu time      1.3512: real time      1.3628
    ORTHCH:  cpu time      0.0639: real time      0.0644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7850: real time      1.7997

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.6836525E-03  (-0.6784500E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0983537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993  0.6993

  free energy =  -0.179847628649E+04  energy without entropy=  -0.179847628618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2758: real time      0.2777
  RMM-DIIS:  cpu time      1.0629: real time      1.0734
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4769: real time      1.4904

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.4495263E-04  (-0.7860804E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0983537 magnetization 

  free energy =  -0.179847633144E+04  energy without entropy=  -0.179847633113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0591: real time      0.0595
    FORLOC:  cpu time      0.0429: real time      0.0430
    FORNL :  cpu time      0.6386: real time      0.6424
    FORCOR:  cpu time      0.1088: real time      0.1095
    FORHAR:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.47633144 eV

  energy  without entropy=    -1798.47633113  energy(sigma->0) =    -1798.47633129
 
 d Force = 0.4944380E-01[-0.265E-01, 0.125E+00]  d Energy = 0.4975375E-01-0.310E-03
 d Force = 0.2759835E+01[ 0.242E+01, 0.309E+01]  d Ewald  = 0.2759823E+01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.013182    1.138948
  FORCE total and by dimension   19.727150    2.646020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.476331  see above
  kinetic energy EKIN   =        16.045497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.430835 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2132: real time      0.2282
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135947.28 KBytes
  max/ min on nodes  :       7003.91       4342.92

    ORTHCH:  cpu time      0.2697: real time      0.2719
     LOOP+:  cpu time      9.1446: real time      9.2448


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0643
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time      3.3755: real time      3.4089
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0669: real time      0.0675
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.5240: real time      3.5591

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1817920E-01  (-0.4259723E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0998974 magnetization 

  free energy =  -0.179849446569E+04  energy without entropy=  -0.179849446530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0152: real time      0.0155
    EDDIAG:  cpu time      0.2791: real time      0.2815
  RMM-DIIS:  cpu time      1.1920: real time      1.2031
    ORTHCH:  cpu time      0.0674: real time      0.0679
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0672: real time      0.0680
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6884: real time      1.7043

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2505870E-02  (-0.2642268E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1005514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  0.5726

  free energy =  -0.179849697156E+04  energy without entropy=  -0.179849697117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0659
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2793: real time      0.2818
  RMM-DIIS:  cpu time      1.4293: real time      1.4437
    ORTHCH:  cpu time      0.0665: real time      0.0670
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0673: real time      0.0677
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9240: real time      1.9426

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6482520E-03  (-0.6471193E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1008286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498  0.7498

  free energy =  -0.179849761981E+04  energy without entropy=  -0.179849761942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0662
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2791: real time      0.2815
  RMM-DIIS:  cpu time      1.0653: real time      1.0758
    ORTHCH:  cpu time      0.0661: real time      0.0667
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4913: real time      1.5059

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) :-0.3951037E-04  (-0.7644006E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1008286 magnetization 

  free energy =  -0.179849765932E+04  energy without entropy=  -0.179849765893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0726: real time      0.0732
    FORLOC:  cpu time      0.0480: real time      0.0482
    FORNL :  cpu time      0.7043: real time      0.7087
    FORCOR:  cpu time      0.1192: real time      0.1197
    FORHAR:  cpu time      0.0594: real time      0.0596
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.49765932 eV

  energy  without entropy=    -1798.49765893  energy(sigma->0) =    -1798.49765913
 
 d Force = 0.2103086E-01[-0.552E-01, 0.973E-01]  d Energy = 0.2132788E-01-0.297E-03
 d Force = 0.2624893E+01[ 0.229E+01, 0.296E+01]  d Ewald  = 0.2624887E+01 0.606E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.906736    1.137477
  FORCE total and by dimension   19.701685    2.551771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.497659  see above
  kinetic energy EKIN   =        16.066437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.431222 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2036: real time      0.2438
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135955.23 KBytes
  max/ min on nodes  :       7002.85       4345.20

    ORTHCH:  cpu time      0.2558: real time      0.2573
     LOOP+:  cpu time     10.2100: real time     10.3472


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0630
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      2.9998: real time      3.0225
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0552: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1337: real time      3.1577

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1131168E-01  (-0.3891446E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1030610 magnetization 

  free energy =  -0.179848630813E+04  energy without entropy=  -0.179848630771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0629
    SETDIJ:  cpu time      0.0117: real time      0.0119
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      1.1303: real time      1.1410
    ORTHCH:  cpu time      0.0674: real time      0.0678
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0672: real time      0.0680
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5935

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2507688E-02  (-0.2618845E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1035333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.179848881582E+04  energy without entropy=  -0.179848881539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0652
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2844: real time      0.2873
  RMM-DIIS:  cpu time      1.4431: real time      1.4567
    ORTHCH:  cpu time      0.0668: real time      0.0672
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0673: real time      0.0681
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9431: real time      1.9617

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.6978208E-03  (-0.6920221E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1037637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095  0.7095

  free energy =  -0.179848951364E+04  energy without entropy=  -0.179848951321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.3615: real time      0.3642
  RMM-DIIS:  cpu time      1.0446: real time      1.0530
    ORTHCH:  cpu time      0.0624: real time      0.0628
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5483: real time      1.5605

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.4441681E-04  (-0.7251085E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1037637 magnetization 

  free energy =  -0.179848955805E+04  energy without entropy=  -0.179848955763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0631: real time      0.0636
    FORLOC:  cpu time      0.0458: real time      0.0460
    FORNL :  cpu time      0.6725: real time      0.6766
    FORCOR:  cpu time      0.1146: real time      0.1151
    FORHAR:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.48955805 eV

  energy  without entropy=    -1798.48955763  energy(sigma->0) =    -1798.48955784
 
 d Force =-0.8427347E-02[-0.847E-01, 0.678E-01]  d Energy =-0.8101268E-02-0.326E-03
 d Force = 0.2469898E+01[ 0.213E+01, 0.281E+01]  d Ewald  = 0.2469908E+01-0.991E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.1022


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.825820    1.137524
  FORCE total and by dimension   19.702499    2.495143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.489558  see above
  kinetic energy EKIN   =        16.058014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.431544 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   408.745
 mean temperature <T/S>/<1/S>  :   408.745

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2105: real time      0.2732
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135944.16 KBytes
  max/ min on nodes  :       6998.35       4344.99

    ORTHCH:  cpu time      0.2495: real time      0.2516
     LOOP+:  cpu time      9.7302: real time      9.8958


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.8933: real time      2.9158
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0246: real time      3.0482

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4062811E-01  (-0.5263640E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1068579 magnetization 

  free energy =  -0.179844888553E+04  energy without entropy=  -0.179844888513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2347: real time      0.2363
  RMM-DIIS:  cpu time      1.0410: real time      1.0487
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4837: real time      1.4943

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2821456E-02  (-0.2909063E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1071593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.179845170698E+04  energy without entropy=  -0.179845170659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0892
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.2310: real time      1.2445
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6675: real time      1.6908

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.6939716E-03  (-0.6796557E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1072655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  0.7129  0.7129

  free energy =  -0.179845240095E+04  energy without entropy=  -0.179845240056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9238: real time      0.9307
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2827: real time      1.2919

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.6577262E-04  (-0.8226792E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1072655 magnetization 

  free energy =  -0.179845246673E+04  energy without entropy=  -0.179845246633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.45246673 eV

  energy  without entropy=    -1798.45246633  energy(sigma->0) =    -1798.45246653
 
 d Force =-0.3742977E-01[-0.113E+00, 0.384E-01]  d Energy =-0.3709133E-01-0.338E-03
 d Force = 0.2302142E+01[ 0.196E+01, 0.264E+01]  d Ewald  = 0.2302164E+01-0.214E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0889


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.748474    1.139126
  FORCE total and by dimension   19.730234    2.506360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.452467  see above
  kinetic energy EKIN   =        16.020684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.431783 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1847: real time      0.2189
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135952.05 KBytes
  max/ min on nodes  :       6996.66       4345.58

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      8.8000: real time      8.9252


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8831: real time      2.9042
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0080: real time      3.0301

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6687611E-01  (-0.3131725E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1117021 magnetization 

  free energy =  -0.179838552484E+04  energy without entropy=  -0.179838552451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0263: real time      1.0339
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4500

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2263018E-02  (-0.2345665E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1115352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043

  free energy =  -0.179838778786E+04  energy without entropy=  -0.179838778754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0654
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2247: real time      1.2340
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6360: real time      1.6528

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5976227E-03  (-0.5911755E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1113497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166  0.6166

  free energy =  -0.179838838548E+04  energy without entropy=  -0.179838838516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8687: real time      0.8751
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2261: real time      1.2350

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.5106755E-04  (-0.6174423E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1113497 magnetization 

  free energy =  -0.179838843655E+04  energy without entropy=  -0.179838843622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1035: real time      0.1038
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.38843655 eV

  energy  without entropy=    -1798.38843622  energy(sigma->0) =    -1798.38843639
 
 d Force =-0.6438294E-01[-0.139E+00, 0.106E-01]  d Energy =-0.6403017E-01-0.353E-03
 d Force = 0.2129060E+01[ 0.179E+01, 0.247E+01]  d Ewald  = 0.2129088E+01-0.279E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.775663    1.141753
  FORCE total and by dimension   19.775735    2.497823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.388437  see above
  kinetic energy EKIN   =        15.956481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.431955 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1897: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135952.83 KBytes
  max/ min on nodes  :       6995.32       4346.96

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6502: real time      8.7293


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7631: real time      2.7828
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8874: real time      2.9080

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9056466E-01  (-0.3013585E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1167684 magnetization 

  free energy =  -0.179829782082E+04  energy without entropy=  -0.179829782058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0240: real time      1.0317
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2237059E-02  (-0.2316726E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1161976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311

  free energy =  -0.179830005788E+04  energy without entropy=  -0.179830005764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2285: real time      0.2322
  RMM-DIIS:  cpu time      1.3288: real time      1.3382
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7373: real time      1.7515

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5717006E-03  (-0.5696380E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1157497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092  0.6092

  free energy =  -0.179830062958E+04  energy without entropy=  -0.179830062934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8775: real time      0.8841
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2333: real time      1.2422

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4500759E-04  (-0.6163032E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1157497 magnetization 

  free energy =  -0.179830067459E+04  energy without entropy=  -0.179830067435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5845: real time      0.5880
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.30067459 eV

  energy  without entropy=    -1798.30067435  energy(sigma->0) =    -1798.30067447
 
 d Force =-0.8812645E-01[-0.162E+00,-0.141E-01]  d Energy =-0.8776196E-01-0.364E-03
 d Force = 0.1957212E+01[ 0.162E+01, 0.229E+01]  d Ewald  = 0.1957262E+01-0.503E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1269


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.779406    1.145206
  FORCE total and by dimension   19.835551    2.468184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.300675  see above
  kinetic energy EKIN   =        15.868603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432072 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2136: real time      0.2600
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135957.96 KBytes
  max/ min on nodes  :       6994.48       4345.61

    ORTHCH:  cpu time      0.2834: real time      0.2851
     LOOP+:  cpu time      8.7692: real time      8.8813


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9151: real time      2.9383
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0394: real time      3.0635

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1101466E+00  (-0.3423423E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1214301 magnetization 

  free energy =  -0.179819048300E+04  energy without entropy=  -0.179819048282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0254: real time      1.0334
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2202671E-02  (-0.2301757E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1209120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907

  free energy =  -0.179819268567E+04  energy without entropy=  -0.179819268549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2308
  RMM-DIIS:  cpu time      1.2277: real time      1.2373
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6382: real time      1.6516

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5326130E-03  (-0.5296590E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1205658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.179819321829E+04  energy without entropy=  -0.179819321810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8706: real time      0.8776
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2261: real time      1.2353

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3760147E-04  (-0.6379723E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1205658 magnetization 

  free energy =  -0.179819325589E+04  energy without entropy=  -0.179819325570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6142: real time      0.6218
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0625: real time      0.0630
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.19325589 eV

  energy  without entropy=    -1798.19325570  energy(sigma->0) =    -1798.19325580
 
 d Force =-0.1077681E+00[-0.181E+00,-0.349E-01]  d Energy =-0.1074187E+00-0.349E-03
 d Force = 0.1792444E+01[ 0.146E+01, 0.212E+01]  d Ewald  = 0.1792509E+01-0.651E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.748752    1.149148
  FORCE total and by dimension   19.903832    2.421705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.193256  see above
  kinetic energy EKIN   =        15.761127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432128 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2437: real time      0.2872
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.36 KBytes
  max/ min on nodes  :       6991.38       4342.95

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.7808: real time      8.9069


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8609: real time      2.8839
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9844: real time      3.0083

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1249471E+00  (-0.2990373E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1266875 magnetization 

  free energy =  -0.179806827118E+04  energy without entropy=  -0.179806827098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0203: real time      1.0290
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2212587E-02  (-0.2323056E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1260485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5612
  0.5612

  free energy =  -0.179807048377E+04  energy without entropy=  -0.179807048356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3075: real time      0.3095
  RMM-DIIS:  cpu time      1.3281: real time      1.3396
    ORTHCH:  cpu time      0.0635: real time      0.0639
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0669: real time      0.0673
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8410: real time      1.8559

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5711570E-03  (-0.5726039E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1256863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  0.6989  0.6989

  free energy =  -0.179807105492E+04  energy without entropy=  -0.179807105472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0658
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2733: real time      0.2753
  RMM-DIIS:  cpu time      0.9917: real time      0.9991
    ORTHCH:  cpu time      0.0588: real time      0.0593
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4067: real time      1.4172

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.2960949E-04  (-0.6311765E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1256863 magnetization 

  free energy =  -0.179807108453E+04  energy without entropy=  -0.179807108433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0620: real time      0.0624
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.6640: real time      0.6677
    FORCOR:  cpu time      0.1119: real time      0.1124
    FORHAR:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.07108453 eV

  energy  without entropy=    -1798.07108433  energy(sigma->0) =    -1798.07108443
 
 d Force =-0.1225374E+00[-0.194E+00,-0.510E-01]  d Energy =-0.1221714E+00-0.366E-03
 d Force = 0.1638977E+01[ 0.131E+01, 0.197E+01]  d Ewald  = 0.1639059E+01-0.817E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.684762    1.153315
  FORCE total and by dimension   19.976004    2.361833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.071085  see above
  kinetic energy EKIN   =        15.638910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432175 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2011: real time      0.2121
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135958.38 KBytes
  max/ min on nodes  :       6991.41       4343.84

    ORTHCH:  cpu time      0.2434: real time      0.2449
     LOOP+:  cpu time      9.1579: real time      9.2424


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.8528: real time      2.8741
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9819: real time      3.0042

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1347597E+00  (-0.3756882E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1321633 magnetization 

  free energy =  -0.179793629522E+04  energy without entropy=  -0.179793629482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0304: real time      1.0383
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4445: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2342296E-02  (-0.2441339E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1314468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.5490

  free energy =  -0.179793863751E+04  energy without entropy=  -0.179793863711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2303: real time      1.2398
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6433: real time      1.6554

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.6107346E-03  (-0.6084770E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1309618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764  0.6764

  free energy =  -0.179793924825E+04  energy without entropy=  -0.179793924784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      0.8969: real time      0.9035
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2558: real time      1.2648

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3903289E-04  (-0.6867742E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1309618 magnetization 

  free energy =  -0.179793928728E+04  energy without entropy=  -0.179793928688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1031: real time      0.1035
    FORHAR:  cpu time      0.0865: real time      0.0867
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.93928728 eV

  energy  without entropy=    -1797.93928688  energy(sigma->0) =    -1797.93928708
 
 d Force =-0.1320790E+00[-0.202E+00,-0.619E-01]  d Energy =-0.1317973E+00-0.282E-03
 d Force = 0.1499438E+01[ 0.118E+01, 0.182E+01]  d Ewald  = 0.1499526E+01-0.881E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.848485    1.157332
  FORCE total and by dimension   20.045578    2.372110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0177

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.939287  see above
  kinetic energy EKIN   =        15.507157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432130 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1848: real time      0.2154
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.04 KBytes
  max/ min on nodes  :       6990.13       4342.82

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.7025: real time      8.8159


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7484: real time      2.7681
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8723: real time      2.8930

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1389692E+00  (-0.3952317E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1373362 magnetization 

  free energy =  -0.179780027906E+04  energy without entropy=  -0.179780027818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0654: real time      1.0734
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4757: real time      1.4863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2302842E-02  (-0.2436127E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1367646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.179780258190E+04  energy without entropy=  -0.179780258101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2331
  RMM-DIIS:  cpu time      1.2558: real time      1.2652
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6658: real time      1.6794

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5953811E-03  (-0.5926208E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1364113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7352
  0.7352  0.7352

  free energy =  -0.179780317728E+04  energy without entropy=  -0.179780317639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.9109: real time      0.9178
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2707: real time      1.2799

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4066023E-04  (-0.7252666E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1364113 magnetization 

  free energy =  -0.179780321794E+04  energy without entropy=  -0.179780321705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5872
    FORCOR:  cpu time      0.1218: real time      0.1222
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.80321794 eV

  energy  without entropy=    -1797.80321705  energy(sigma->0) =    -1797.80321750
 
 d Force =-0.1364442E+00[-0.205E+00,-0.675E-01]  d Energy =-0.1360693E+00-0.375E-03
 d Force = 0.1374675E+01[ 0.106E+01, 0.169E+01]  d Ewald  = 0.1374776E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.041521    1.161062
  FORCE total and by dimension   20.110192    2.549598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.803218  see above
  kinetic energy EKIN   =        15.371027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432191 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1883: real time      0.1988
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.33 KBytes
  max/ min on nodes  :       6989.70       4342.73

    ORTHCH:  cpu time      0.2242: real time      0.2259
     LOOP+:  cpu time      8.6459: real time      8.7292


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.7933: real time      2.8166
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9200: real time      2.9442

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1383633E+00  (-0.3383425E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1431017 magnetization 

  free energy =  -0.179766481400E+04  energy without entropy=  -0.179766481216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0801
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0329: real time      1.0408
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4650: real time      1.4759

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2217743E-02  (-0.2337277E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1423036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865

  free energy =  -0.179766703174E+04  energy without entropy=  -0.179766702989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.2608: real time      1.2703
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6709: real time      1.6830

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5792807E-03  (-0.5726905E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1418168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816  0.6816

  free energy =  -0.179766761103E+04  energy without entropy=  -0.179766760917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      0.8789: real time      0.8856
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2392: real time      1.2485

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.4630328E-04  (-0.6705363E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1418168 magnetization 

  free energy =  -0.179766765733E+04  energy without entropy=  -0.179766765546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0387
    FORNL :  cpu time      0.6278: real time      0.6314
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0529
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.66765733 eV

  energy  without entropy=    -1797.66765546  energy(sigma->0) =    -1797.66765640
 
 d Force =-0.1359062E+00[-0.204E+00,-0.681E-01]  d Energy =-0.1355606E+00-0.346E-03
 d Force = 0.1264132E+01[ 0.951E+00, 0.158E+01]  d Ewald  = 0.1264243E+01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.187326    1.164285
  FORCE total and by dimension   20.166005    2.684571
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.667657  see above
  kinetic energy EKIN   =        15.235403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432255 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1836: real time      0.2202
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.59 KBytes
  max/ min on nodes  :       6991.67       4342.33

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6753: real time      8.7823


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7451: real time      2.7649
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8692: real time      2.8898

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1334741E+00  (-0.3789165E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1484784 magnetization 

  free energy =  -0.179753413694E+04  energy without entropy=  -0.179753413328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0662
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.0252: real time      1.0328
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2209018E-02  (-0.2293570E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1477183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.7090

  free energy =  -0.179753634596E+04  energy without entropy=  -0.179753634227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.2228: real time      1.2325
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6475

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5468376E-03  (-0.5398672E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1471590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837  0.6837

  free energy =  -0.179753689280E+04  energy without entropy=  -0.179753688914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2312: real time      0.2330
  RMM-DIIS:  cpu time      0.8658: real time      0.8725
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2249: real time      1.2346

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.4679608E-04  (-0.6298885E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1471590 magnetization 

  free energy =  -0.179753693959E+04  energy without entropy=  -0.179753693593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5794: real time      0.5826
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.53693959 eV

  energy  without entropy=    -1797.53693593  energy(sigma->0) =    -1797.53693776
 
 d Force =-0.1310612E+00[-0.198E+00,-0.642E-01]  d Energy =-0.1307177E+00-0.344E-03
 d Force = 0.1165696E+01[ 0.855E+00, 0.148E+01]  d Ewald  = 0.1165814E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.283880    1.167005
  FORCE total and by dimension   20.213116    2.775707
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.536940  see above
  kinetic energy EKIN   =        15.104584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432355 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1895: real time      0.2006
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.35 KBytes
  max/ min on nodes  :       6989.20       4342.13

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5072: real time      8.5875


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7109: real time      2.7314
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8342: real time      2.8556

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1249781E+00  (-0.3201274E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1534457 magnetization 

  free energy =  -0.179741191473E+04  energy without entropy=  -0.179741190808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0637: real time      1.0713
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4707: real time      1.4809

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2134083E-02  (-0.2235055E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1528116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7145
  0.7145

  free energy =  -0.179741404881E+04  energy without entropy=  -0.179741404216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2272: real time      0.2290
  RMM-DIIS:  cpu time      1.2261: real time      1.2354
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6343: real time      1.6465

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5849062E-03  (-0.5806512E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1523517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.179741463372E+04  energy without entropy=  -0.179741462705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2547: real time      0.2565
  RMM-DIIS:  cpu time      0.9844: real time      0.9926
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3731: real time      1.3841

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4447376E-04  (-0.6254597E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1523517 magnetization 

  free energy =  -0.179741467819E+04  energy without entropy=  -0.179741467146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1151: real time      0.1165
    FORLOC:  cpu time      0.0542: real time      0.0544
    FORNL :  cpu time      0.7032: real time      0.7078
    FORCOR:  cpu time      0.1159: real time      0.1165
    FORHAR:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.41467819 eV

  energy  without entropy=    -1797.41467146  energy(sigma->0) =    -1797.41467482
 
 d Force =-0.1226112E+00[-0.189E+00,-0.565E-01]  d Energy =-0.1222614E+00-0.350E-03
 d Force = 0.1076228E+01[ 0.768E+00, 0.138E+01]  d Ewald  = 0.1076346E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.326303    1.169091
  FORCE total and by dimension   20.249243    2.818896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.414678  see above
  kinetic energy EKIN   =        14.982162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432516 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   402.200
 mean temperature <T/S>/<1/S>  :   402.200

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.2098: real time      0.2656
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135953.41 KBytes
  max/ min on nodes  :       6990.65       4340.72

    ORTHCH:  cpu time      0.2529: real time      0.2545
     LOOP+:  cpu time      8.9360: real time      9.0606


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0628
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.9876: real time      3.0103
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1194: real time      3.1431

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1138576E+00  (-0.3608013E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1580839 magnetization 

  free energy =  -0.179730077613E+04  energy without entropy=  -0.179730076434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2383: real time      0.2399
  RMM-DIIS:  cpu time      1.0447: real time      1.0529
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4669: real time      1.4781

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2287714E-02  (-0.2368751E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1574323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069

  free energy =  -0.179730306385E+04  energy without entropy=  -0.179730305194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.2686: real time      1.2965
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.7147

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.6046496E-03  (-0.6023593E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1570832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109  0.6109

  free energy =  -0.179730366850E+04  energy without entropy=  -0.179730365659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8741: real time      0.8805
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2329: real time      1.2417

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.4653298E-04  (-0.6748080E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1570832 magnetization 

  free energy =  -0.179730371503E+04  energy without entropy=  -0.179730370313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5868: real time      0.5902
    FORCOR:  cpu time      0.1037: real time      0.1041
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30371503 eV

  energy  without entropy=    -1797.30370313  energy(sigma->0) =    -1797.30370908
 
 d Force =-0.1113368E+00[-0.177E+00,-0.457E-01]  d Energy =-0.1109632E+00-0.374E-03
 d Force = 0.9918443E+00[ 0.685E+00, 0.130E+01]  d Ewald  = 0.9919637E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.314496    1.170635
  FORCE total and by dimension   20.275998    2.812646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.303715  see above
  kinetic energy EKIN   =        14.870957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.432758 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1914: real time      0.2034
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135941.19 KBytes
  max/ min on nodes  :       6989.17       4339.58

    ORTHCH:  cpu time      0.2408: real time      0.2422
     LOOP+:  cpu time      8.8725: real time      8.9692


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0834
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.7900: real time      2.8100
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9147: real time      2.9613

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1007384E+00  (-0.4055711E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1622182 magnetization 

  free energy =  -0.179720293007E+04  energy without entropy=  -0.179720290978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0312: real time      1.0389
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4550

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2237895E-02  (-0.2323488E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1620000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5317
  0.5317

  free energy =  -0.179720516797E+04  energy without entropy=  -0.179720514774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.2193: real time      1.2283
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6317: real time      1.6435

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5535857E-03  (-0.5481811E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1618299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516  0.6516

  free energy =  -0.179720572155E+04  energy without entropy=  -0.179720570131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8769: real time      0.8836
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2355: real time      1.2445

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.4244876E-04  (-0.7041120E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1618299 magnetization 

  free energy =  -0.179720576400E+04  energy without entropy=  -0.179720574369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5848: real time      0.5883
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0508: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.20576400 eV

  energy  without entropy=    -1797.20574369  energy(sigma->0) =    -1797.20575384
 
 d Force =-0.9838202E-01[-0.164E+00,-0.329E-01]  d Energy =-0.9795103E-01-0.431E-03
 d Force = 0.9084338E+00[ 0.601E+00, 0.122E+01]  d Ewald  = 0.9085531E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.250677    1.171688
  FORCE total and by dimension   20.294235    2.758945
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.205764  see above
  kinetic energy EKIN   =        14.772647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.433117 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1850: real time      0.2239
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135928.02 KBytes
  max/ min on nodes  :       6988.32       4339.88

    ORTHCH:  cpu time      0.2224: real time      0.2242
     LOOP+:  cpu time      8.5662: real time      8.6994


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7015: real time      2.7220
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8241: real time      2.8456

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8680271E-01  (-0.3362048E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1663571 magnetization 

  free energy =  -0.179711891884E+04  energy without entropy=  -0.179711888476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0252: real time      1.0326
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2082581E-02  (-0.2217961E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1662641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5415
  0.5415

  free energy =  -0.179712100142E+04  energy without entropy=  -0.179712096698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.2283: real time      1.2377
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6401: real time      1.6524

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5407275E-03  (-0.5412228E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1661818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516  0.7516

  free energy =  -0.179712154215E+04  energy without entropy=  -0.179712150773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.0234: real time      1.0306
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3810: real time      1.3906

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2703877E-04  (-0.6839493E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1661818 magnetization 

  free energy =  -0.179712156919E+04  energy without entropy=  -0.179712153497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5806: real time      0.5840
    FORCOR:  cpu time      0.1036: real time      0.1040
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12156919 eV

  energy  without entropy=    -1797.12153497  energy(sigma->0) =    -1797.12155208
 
 d Force =-0.8456161E-01[-0.150E+00,-0.193E-01]  d Energy =-0.8419481E-01-0.367E-03
 d Force = 0.8222326E+00[ 0.514E+00, 0.113E+01]  d Ewald  = 0.8223473E+00-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.137576    1.172217
  FORCE total and by dimension   20.303392    2.659947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.121569  see above
  kinetic energy EKIN   =        14.688100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.433469 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1876: real time      0.2047
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135922.88 KBytes
  max/ min on nodes  :       6988.13       4337.53

    ORTHCH:  cpu time      0.2221: real time      0.2233
     LOOP+:  cpu time      8.6186: real time      8.7007


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8621: real time      2.8861
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9862: real time      3.0111

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7308118E-01  (-0.3089375E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1695987 magnetization 

  free energy =  -0.179704846097E+04  energy without entropy=  -0.179704840391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0709: real time      1.0787
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4928

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2096304E-02  (-0.2212283E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1700239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

  free energy =  -0.179705055727E+04  energy without entropy=  -0.179705049954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.2244: real time      1.2342
    ORTHCH:  cpu time      0.0575: real time      0.0581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6486

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5694983E-03  (-0.5670434E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1702490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173  0.7173

  free energy =  -0.179705112677E+04  energy without entropy=  -0.179705106905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2332
  RMM-DIIS:  cpu time      0.8864: real time      0.8931
    ORTHCH:  cpu time      0.0559: real time      0.0565
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2462: real time      1.2558

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3495647E-04  (-0.6667641E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1702490 magnetization 

  free energy =  -0.179705116173E+04  energy without entropy=  -0.179705110426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5786: real time      0.5820
    FORCOR:  cpu time      0.1037: real time      0.1068
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.05116173 eV

  energy  without entropy=    -1797.05110426  energy(sigma->0) =    -1797.05113299
 
 d Force =-0.7068997E-01[-0.136E+00,-0.512E-02]  d Energy =-0.7040746E-01-0.283E-03
 d Force = 0.7301164E+00[ 0.419E+00, 0.104E+01]  d Ewald  = 0.7302307E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.980632    1.172739
  FORCE total and by dimension   20.312433    2.519472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.051162  see above
  kinetic energy EKIN   =        14.617383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.433779 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1828: real time      0.2210
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135927.02 KBytes
  max/ min on nodes  :       6988.70       4336.77

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time      8.6786: real time      8.7898


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8153: real time      2.8366
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9377: real time      2.9600

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5974614E-01  (-0.2779770E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1734394 magnetization 

  free energy =  -0.179699138063E+04  energy without entropy=  -0.179699128541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0850
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0556: real time      1.0632
    ORTHCH:  cpu time      0.0530: real time      0.0534
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0520: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4962: real time      1.5066

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1917902E-02  (-0.2015821E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1736626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280

  free energy =  -0.179699329854E+04  energy without entropy=  -0.179699320246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2342: real time      0.2360
  RMM-DIIS:  cpu time      1.2337: real time      1.2431
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6480: real time      1.6603

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5106477E-03  (-0.5072267E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1737968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186  0.7186

  free energy =  -0.179699380918E+04  energy without entropy=  -0.179699371326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0707
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2856: real time      0.2876
  RMM-DIIS:  cpu time      0.9321: real time      0.9398
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3614: real time      1.3719

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3667880E-04  (-0.5647305E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1737968 magnetization 

  free energy =  -0.179699384586E+04  energy without entropy=  -0.179699375031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0597
    FORLOC:  cpu time      0.0432: real time      0.0433
    FORNL :  cpu time      0.6413: real time      0.6451
    FORCOR:  cpu time      0.1100: real time      0.1105
    FORHAR:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.99384586 eV

  energy  without entropy=    -1796.99375031  energy(sigma->0) =    -1796.99379808
 
 d Force =-0.5771490E-01[-0.124E+00, 0.827E-02]  d Energy =-0.5731586E-01-0.399E-03
 d Force = 0.6301015E+00[ 0.316E+00, 0.945E+00]  d Ewald  = 0.6302108E+00-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.786577    1.173230
  FORCE total and by dimension   20.320941    2.526659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.993846  see above
  kinetic energy EKIN   =        14.559603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.434243 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1979: real time      0.2086
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135925.95 KBytes
  max/ min on nodes  :       6987.26       4336.49

    ORTHCH:  cpu time      0.2385: real time      0.2401
     LOOP+:  cpu time      8.8970: real time      8.9749


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8545: real time      2.8765
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9811: real time      3.0042

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4781699E-01  (-0.2256391E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1760760 magnetization 

  free energy =  -0.179694599219E+04  energy without entropy=  -0.179694583899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0650
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0270: real time      1.0349
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1592513E-02  (-0.1695848E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1767399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  0.7960

  free energy =  -0.179694758470E+04  energy without entropy=  -0.179694743113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2276: real time      1.2372
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6376: real time      1.6500

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4035300E-03  (-0.4050679E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1770588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7206
  0.7206  0.7206

  free energy =  -0.179694798823E+04  energy without entropy=  -0.179694783517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8517: real time      0.8580
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2082: real time      1.2170

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3182134E-04  (-0.4810060E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1770588 magnetization 

  free energy =  -0.179694802006E+04  energy without entropy=  -0.179694786745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5840
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.94802006 eV

  energy  without entropy=    -1796.94786745  energy(sigma->0) =    -1796.94794375
 
 d Force =-0.4610084E-01[-0.113E+00, 0.203E-01]  d Energy =-0.4582581E-01-0.275E-03
 d Force = 0.5217602E+00[ 0.204E+00, 0.840E+00]  d Ewald  = 0.5218584E+00-0.981E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.761931    1.173781
  FORCE total and by dimension   20.330483    2.549988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.948020  see above
  kinetic energy EKIN   =        14.513411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.434609 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1913: real time      0.2033
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.86 KBytes
  max/ min on nodes  :       6985.62       4335.45

    ORTHCH:  cpu time      0.2234: real time      0.2252
     LOOP+:  cpu time      8.6055: real time      8.6896


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8061: real time      2.8266
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9510

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3768483E-01  (-0.2089280E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1794466 magnetization 

  free energy =  -0.179691030341E+04  energy without entropy=  -0.179691007357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.0211: real time      1.0296
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0757: real time      0.0761
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1526074E-02  (-0.1592507E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1798668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.179691182948E+04  energy without entropy=  -0.179691159676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2964: real time      0.2982
  RMM-DIIS:  cpu time      1.2608: real time      1.2786
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7589: real time      1.7797

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3691132E-03  (-0.3775689E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1800741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907  0.5907

  free energy =  -0.179691219860E+04  energy without entropy=  -0.179691196678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8308: real time      0.8372
    ORTHCH:  cpu time      0.0832: real time      0.0836
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2149: real time      1.2237

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2731768E-04  (-0.4232021E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1800741 magnetization 

  free energy =  -0.179691222591E+04  energy without entropy=  -0.179691199502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5977: real time      0.6013
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.91222591 eV

  energy  without entropy=    -1796.91199502  energy(sigma->0) =    -1796.91211047
 
 d Force =-0.3620271E-01[-0.103E+00, 0.308E-01]  d Energy =-0.3579414E-01-0.409E-03
 d Force = 0.4058980E+00[ 0.840E-01, 0.728E+00]  d Ewald  = 0.4059840E+00-0.859E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.802454    1.174636
  FORCE total and by dimension   20.345293    2.567822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.912226  see above
  kinetic energy EKIN   =        14.477108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.435117 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1852: real time      0.2271
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.76 KBytes
  max/ min on nodes  :       6983.99       4335.33

    ORTHCH:  cpu time      0.2224: real time      0.2242
     LOOP+:  cpu time      8.7140: real time      8.8282


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.1346: real time      3.1622
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2679: real time      3.2965

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2978868E-01  (-0.2700827E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1819651 magnetization 

  free energy =  -0.179688240991E+04  energy without entropy=  -0.179688208650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2517: real time      0.2534
  RMM-DIIS:  cpu time      1.1435: real time      1.1518
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5891: real time      1.6004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665630E-02  (-0.1734732E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1824539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  0.5286

  free energy =  -0.179688407555E+04  energy without entropy=  -0.179688375182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2418: real time      0.2435
  RMM-DIIS:  cpu time      1.2583: real time      1.2678
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6856: real time      1.6982

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4011040E-03  (-0.4082611E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1827290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.179688447665E+04  energy without entropy=  -0.179688415371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      0.8943: real time      0.9010
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2561: real time      1.2654

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2017592E-04  (-0.4836346E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1827290 magnetization 

  free energy =  -0.179688449682E+04  energy without entropy=  -0.179688417493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5880: real time      0.5915
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0500: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.88449682 eV

  energy  without entropy=    -1796.88417493  energy(sigma->0) =    -1796.88433588
 
 d Force =-0.2809320E-01[-0.955E-01, 0.393E-01]  d Energy =-0.2772909E-01-0.364E-03
 d Force = 0.2848505E+00[-0.406E-01, 0.610E+00]  d Ewald  = 0.2849223E+00-0.718E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.835989    1.175813
  FORCE total and by dimension   20.365683    2.574586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.884497  see above
  kinetic energy EKIN   =        14.448911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.435586 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1843: real time      0.2225
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.25 KBytes
  max/ min on nodes  :       6982.65       4333.59

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      9.1458: real time      9.2595


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7629: real time      2.7824
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8871: real time      2.9076

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2358426E-01  (-0.2983525E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1836585 magnetization 

  free energy =  -0.179686089239E+04  energy without entropy=  -0.179686048331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0224: real time      1.0300
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1794042E-02  (-0.1910835E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1844642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442

  free energy =  -0.179686268643E+04  energy without entropy=  -0.179686226995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.2207: real time      1.2296
    ORTHCH:  cpu time      0.0591: real time      0.0593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6447

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4296861E-03  (-0.4384240E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1849725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  0.7562  0.7562

  free energy =  -0.179686311612E+04  energy without entropy=  -0.179686270070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      0.8839: real time      0.8906
    ORTHCH:  cpu time      0.0547: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2383: real time      1.2479

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.1215706E-04  (-0.5734744E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1849725 magnetization 

  free energy =  -0.179686312828E+04  energy without entropy=  -0.179686271554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5798: real time      0.5833
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.86312828 eV

  energy  without entropy=    -1796.86271554  energy(sigma->0) =    -1796.86292191
 
 d Force =-0.2170281E-01[-0.896E-01, 0.462E-01]  d Energy =-0.2136855E-01-0.334E-03
 d Force = 0.1618763E+00[-0.167E+00, 0.490E+00]  d Ewald  = 0.1619346E+00-0.583E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.859401    1.177465
  FORCE total and by dimension   20.394300    2.572946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.863128  see above
  kinetic energy EKIN   =        14.427109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.436019 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1883: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135927.02 KBytes
  max/ min on nodes  :       6982.61       4332.90

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5300: real time      8.6043


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7337: real time      2.7549
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8572: real time      2.8793

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1937685E-01  (-0.3089030E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1848497 magnetization 

  free energy =  -0.179684373927E+04  energy without entropy=  -0.179684325673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0445: real time      1.0527
    ORTHCH:  cpu time      0.0662: real time      0.0667
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0686: real time      0.0694
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4919

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2072482E-02  (-0.2210419E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1861532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637

  free energy =  -0.179684581175E+04  energy without entropy=  -0.179684532695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0657
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2819: real time      0.2845
  RMM-DIIS:  cpu time      1.4207: real time      1.4320
    ORTHCH:  cpu time      0.0639: real time      0.0643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0624: real time      0.0628
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9111: real time      1.9266

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5680513E-03  (-0.5757333E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1868834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  0.7531  0.7531

  free energy =  -0.179684637980E+04  energy without entropy=  -0.179684589576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0965
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2670: real time      0.2690
  RMM-DIIS:  cpu time      1.0194: real time      1.0269
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4251: real time      1.4659

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.1829069E-04  (-0.6616414E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1868834 magnetization 

  free energy =  -0.179684639809E+04  energy without entropy=  -0.179684591552E+04


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0312       2 -13.3577       3 -13.2572       4 -13.1462       5 -13.2761
       6 -13.1487       7 -13.1341       8 -13.4422       9 -13.1412      10 -13.1390
      11 -13.2989      12 -13.2894      13 -12.9175      14 -13.2701      15 -13.2096
      16 -12.3689      17 -13.2527      18 -13.0175      19 -13.0011      20 -13.3147
      21 -13.2977      22 -13.5597      23 -13.8871      24 -13.2057      25 -13.3531
      26 -14.1043      27 -13.1057      28 -13.0575      29 -13.3805      30 -13.0604
      31 -12.3993      32 -12.9208      33 -12.9555      34 -14.4373      35 -12.9596
      36 -12.9062      37 -13.5006      38 -13.4911      39 -13.2448      40 -13.3410
      41 -13.7664      42 -13.0576      43 -13.1854      44 -13.3960      45 -13.1425
      46 -12.8084      47 -13.1881      48 -13.1911      49 -12.2359      50 -13.1030
      51 -13.0156      52 -12.6792      53 -13.1882      54 -13.1633      55 -13.3613
      56 -13.7865      57 -13.1786      58 -13.0665      59 -13.3756      60 -13.3843
      61 -13.0603      62 -13.0377      63 -13.2975      64 -12.9935      65 -13.1995
      66 -13.1678      67 -12.9349      68 -13.1306      69 -13.1253      70 -12.8800
      71 -13.4026      72 -13.3675      73 -13.2213      74 -13.3353      75 -13.3527
      76 -12.9547      77 -13.1407      78 -13.2782      79 -13.1212      80 -13.2255
      81 -13.0760      82 -13.0643      83 -13.6058      84 -13.2527      85 -13.1482
      86 -13.3016      87 -13.2681      88 -13.0310      89 -12.9761      90 -13.3546
      91 -12.6383      92 -12.9157      93 -13.1458      94 -12.5584      95 -12.5405
      96 -13.0456      97 -13.4050      98 -14.8901      99 -13.4141     100 -13.3011
     101 -14.0741     102 -13.3719     103 -12.9656     104 -13.2948     105 -13.4576
     106 -12.8524     107 -13.0730     108 -13.1767     109 -12.3007     110 -12.6168
     111 -13.2206     112 -12.6084     113 -12.9604     114 -13.2772     115 -13.2314
     116 -14.2865     117 -13.4321     118 -13.2425     119 -13.3759     120 -13.3852
     121 -12.9520     122 -12.9906     123 -13.3472     124 -12.8616     125 -13.1192
     126 -13.0220     127 -12.9713     128 -13.3350     129 -13.2584     130 -13.2010
     131 -13.3768     132 -13.3421     133 -13.3364     134 -13.4842     135 -13.3629
     136 -13.1523     137 -13.0623     138 -13.3197     139 -13.1254     140 -13.0873
     141 -12.9989     142 -13.0077     143 -13.1000     144 -13.1578     145 -13.1842
     146 -13.0108     147 -13.1655     148 -13.1467     149 -12.9916     150 -13.3293
     151 -64.4708     152 -64.3767     153 -64.6923     154 -64.4711     155 -64.8193
     156 -64.4389     157 -64.3373     158 -64.6631     159 -64.5797     160 -64.5709
     161 -64.3206     162 -64.5460     163 -64.3591     164 -64.2235     165 -64.5547
     166 -64.0759     167 -64.1081     168 -64.4359     169 -64.5327     170 -64.6160
     171 -64.3602     172 -64.6448     173 -65.2960     174 -65.0115     175 -64.6141
     176 -64.9132     177 -64.9280     178 -64.2736     179 -64.6215     180 -64.5163
     181 -63.9509     182 -64.2522     183 -64.5192     184 -64.1825     185 -63.0389
     186 -64.4768     187 -64.3583     188 -65.3828     189 -64.9505     190 -64.6065
     191 -65.3412     192 -64.7786     193 -64.2445     194 -64.5397     195 -64.7895
     196 -64.2895     197 -64.2321     198 -64.5767     199 -64.0357     200 -64.2456
     201 -64.5303     202 -64.3673     203 -64.5494     204 -64.7189     205 -64.6424
     206 -65.3977     207 -64.8930     208 -64.5294     209 -64.4340     210 -64.7731
     211 -64.6123     212 -64.5174     213 -64.4574     214 -64.3730     215 -64.3748
     216 -64.1933     217 -64.2497     218 -64.3483     219 -64.5661     220 -64.6564
     221 -64.2289     222 -64.7677     223 -64.6887     224 -64.4792     225 -64.6584
     226 -64.1383     227 -64.6411     228 -64.6740     229 -64.3627     230 -64.8232
     231 -64.7114     232 -64.5911     233 -65.0471     234 -64.5503     235 -64.6019
     236 -65.1549     237 -64.5727     238 -64.2679     239 -64.6042     240 -64.7218
     241 -64.0840     242 -64.5163     243 -64.3024     244 -62.8628     245 -64.4236
     246 -64.5328     247 -65.1130     248 -64.9113     249 -64.6722     250 -64.6370
     251 -65.4037     252 -64.6567     253 -64.5569     254 -65.0879     255 -64.5057
     256 -64.4965     257 -64.5208     258 -64.4144     259 -62.6682     260 -64.0213
     261 -64.4559     262 -63.3059     263 -64.3703     264 -64.5582     265 -64.6722
     266 -65.2843     267 -64.5320     268 -64.5243     269 -64.9184     270 -64.4106
     271 -64.1952     272 -64.4921     273 -64.7902     274 -64.1056     275 -64.6318
     276 -64.5359     277 -64.1180     278 -64.5699     279 -64.5817     280 -64.2850
     281 -64.9210     282 -64.7463     283 -64.4878     284 -64.9129     285 -64.6330
     286 -64.5442     287 -64.6240     288 -64.6834     289 -64.3712     290 -64.5391
     291 -64.4766     292 -64.2797     293 -64.7194     294 -64.4391     295 -64.5131
     296 -64.4147     297 -64.5865     298 -64.3765     299 -64.5652     300 -64.5687
 
 
 
 E-fermi :   4.2280     XC(G=0): -10.7325     alpha+bet :-10.7496

 Fermi energy:         4.2280329682

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3641      2.00000
      2     -12.8896      2.00000
      3     -12.7722      2.00000
      4     -12.7041      2.00000
      5     -12.6544      2.00000
      6     -12.5942      2.00000
      7     -12.5019      2.00000
      8     -12.4192      2.00000
      9     -12.4055      2.00000
     10     -12.3503      2.00000
     11     -12.3054      2.00000
     12     -12.2880      2.00000
     13     -12.2270      2.00000
     14     -12.1947      2.00000
     15     -12.1875      2.00000
     16     -12.0873      2.00000
     17     -12.0561      2.00000
     18     -12.0208      2.00000
     19     -11.9684      2.00000
     20     -11.9006      2.00000
     21     -11.8690      2.00000
     22     -11.8475      2.00000
     23     -11.7661      2.00000
     24     -11.7550      2.00000
     25     -11.6917      2.00000
     26     -11.6838      2.00000
     27     -11.6473      2.00000
     28     -11.5791      2.00000
     29     -11.5430      2.00000
     30     -11.5149      2.00000
     31     -11.4872      2.00000
     32     -11.4702      2.00000
     33     -11.4497      2.00000
     34     -11.4355      2.00000
     35     -11.4093      2.00000
     36     -11.3560      2.00000
     37     -11.3442      2.00000
     38     -11.3255      2.00000
     39     -11.3076      2.00000
     40     -11.3026      2.00000
     41     -11.2707      2.00000
     42     -11.2610      2.00000
     43     -11.2547      2.00000
     44     -11.2331      2.00000
     45     -11.2231      2.00000
     46     -11.2029      2.00000
     47     -11.1984      2.00000
     48     -11.1890      2.00000
     49     -11.1609      2.00000
     50     -11.1456      2.00000
     51     -11.1259      2.00000
     52     -11.1057      2.00000
     53     -11.0966      2.00000
     54     -11.0873      2.00000
     55     -11.0744      2.00000
     56     -11.0562      2.00000
     57     -11.0412      2.00000
     58     -11.0219      2.00000
     59     -11.0083      2.00000
     60     -10.9803      2.00000
     61     -10.9657      2.00000
     62     -10.9522      2.00000
     63     -10.9323      2.00000
     64     -10.9187      2.00000
     65     -10.9028      2.00000
     66     -10.8872      2.00000
     67     -10.8698      2.00000
     68     -10.8473      2.00000
     69     -10.8229      2.00000
     70     -10.7915      2.00000
     71     -10.7794      2.00000
     72     -10.7703      2.00000
     73     -10.7450      2.00000
     74     -10.7241      2.00000
     75     -10.7204      2.00000
     76     -10.7019      2.00000
     77     -10.6955      2.00000
     78     -10.6870      2.00000
     79     -10.6402      2.00000
     80     -10.6217      2.00000
     81     -10.6064      2.00000
     82     -10.6051      2.00000
     83     -10.5827      2.00000
     84     -10.5761      2.00000
     85     -10.5696      2.00000
     86     -10.5530      2.00000
     87     -10.5300      2.00000
     88     -10.5205      2.00000
     89     -10.5142      2.00000
     90     -10.4946      2.00000
     91     -10.4796      2.00000
     92     -10.4690      2.00000
     93     -10.4556      2.00000
     94     -10.4486      2.00000
     95     -10.4435      2.00000
     96     -10.4340      2.00000
     97     -10.4286      2.00000
     98     -10.4121      2.00000
     99     -10.3970      2.00000
    100     -10.3669      2.00000
    101     -10.3628      2.00000
    102     -10.3533      2.00000
    103     -10.3468      2.00000
    104     -10.3384      2.00000
    105     -10.3323      2.00000
    106     -10.3132      2.00000
    107     -10.2949      2.00000
    108     -10.2924      2.00000
    109     -10.2803      2.00000
    110     -10.2702      2.00000
    111     -10.2573      2.00000
    112     -10.2405      2.00000
    113     -10.2391      2.00000
    114     -10.2269      2.00000
    115     -10.2168      2.00000
    116     -10.2133      2.00000
    117     -10.1936      2.00000
    118     -10.1814      2.00000
    119     -10.1589      2.00000
    120     -10.1431      2.00000
    121     -10.1313      2.00000
    122     -10.1176      2.00000
    123     -10.1006      2.00000
    124     -10.0943      2.00000
    125     -10.0792      2.00000
    126     -10.0639      2.00000
    127     -10.0519      2.00000
    128     -10.0392      2.00000
    129     -10.0257      2.00000
    130     -10.0001      2.00000
    131      -9.9709      2.00000
    132      -9.9651      2.00000
    133      -9.9569      2.00000
    134      -9.9299      2.00000
    135      -9.9214      2.00000
    136      -9.9058      2.00000
    137      -9.8841      2.00000
    138      -9.8740      2.00000
    139      -9.8581      2.00000
    140      -9.8198      2.00000
    141      -9.8033      2.00000
    142      -9.7932      2.00000
    143      -9.7561      2.00000
    144      -9.7223      2.00000
    145      -9.7021      2.00000
    146      -9.6378      2.00000
    147      -9.5012      2.00000
    148      -8.8818      2.00000
    149      -8.7430      2.00000
    150      -8.6810      2.00000
    151      -4.7574      2.00000
    152      -4.3348      2.00000
    153      -4.1384      2.00000
    154      -4.1143      2.00000
    155      -3.9670      2.00000
    156      -3.8947      2.00000
    157      -3.8321      2.00000
    158      -3.8143      2.00000
    159      -3.7728      2.00000
    160      -3.7521      2.00000
    161      -3.7277      2.00000
    162      -3.7069      2.00000
    163      -3.6931      2.00000
    164      -3.6880      2.00000
    165      -3.6577      2.00000
    166      -3.6366      2.00000
    167      -3.6158      2.00000
    168      -3.5981      2.00000
    169      -3.5864      2.00000
    170      -3.5690      2.00000
    171      -3.5618      2.00000
    172      -3.5476      2.00000
    173      -3.5243      2.00000
    174      -3.5180      2.00000
    175      -3.4889      2.00000
    176      -3.4814      2.00000
    177      -3.4680      2.00000
    178      -3.4627      2.00000
    179      -3.4465      2.00000
    180      -3.4272      2.00000
    181      -3.4087      2.00000
    182      -3.4007      2.00000
    183      -3.3809      2.00000
    184      -3.3727      2.00000
    185      -3.3691      2.00000
    186      -3.3498      2.00000
    187      -3.3283      2.00000
    188      -3.2989      2.00000
    189      -3.2909      2.00000
    190      -3.2590      2.00000
    191      -3.2484      2.00000
    192      -3.2393      2.00000
    193      -3.2162      2.00000
    194      -3.1978      2.00000
    195      -3.1795      2.00000
    196      -3.1614      2.00000
    197      -3.1430      2.00000
    198      -3.1301      2.00000
    199      -3.1186      2.00000
    200      -3.1091      2.00000
    201      -3.1047      2.00000
    202      -3.0985      2.00000
    203      -3.0638      2.00000
    204      -3.0600      2.00000
    205      -3.0412      2.00000
    206      -3.0133      2.00000
    207      -3.0027      2.00000
    208      -2.9973      2.00000
    209      -2.9851      2.00000
    210      -2.9762      2.00000
    211      -2.9700      2.00000
    212      -2.9571      2.00000
    213      -2.9555      2.00000
    214      -2.9381      2.00000
    215      -2.9231      2.00000
    216      -2.9121      2.00000
    217      -2.9097      2.00000
    218      -2.8894      2.00000
    219      -2.8859      2.00000
    220      -2.8766      2.00000
    221      -2.8581      2.00000
    222      -2.8369      2.00000
    223      -2.8344      2.00000
    224      -2.8125      2.00000
    225      -2.8048      2.00000
    226      -2.7928      2.00000
    227      -2.7765      2.00000
    228      -2.7616      2.00000
    229      -2.7336      2.00000
    230      -2.7271      2.00000
    231      -2.7174      2.00000
    232      -2.6986      2.00000
    233      -2.6930      2.00000
    234      -2.6742      2.00000
    235      -2.6417      2.00000
    236      -2.6144      2.00000
    237      -2.5668      2.00000
    238      -2.5401      2.00000
    239      -2.5235      2.00000
    240      -2.4864      2.00000
    241      -2.4780      2.00000
    242      -2.4670      2.00000
    243      -2.4384      2.00000
    244      -2.4279      2.00000
    245      -2.4172      2.00000
    246      -2.4010      2.00000
    247      -2.3829      2.00000
    248      -2.3440      2.00000
    249      -2.3348      2.00000
    250      -2.3182      2.00000
    251      -2.3084      2.00000
    252      -2.2860      2.00000
    253      -2.2563      2.00000
    254      -2.2349      2.00000
    255      -2.2225      2.00000
    256      -2.2086      2.00000
    257      -2.1890      2.00000
    258      -2.1841      2.00000
    259      -2.1705      2.00000
    260      -2.1528      2.00000
    261      -2.1423      2.00000
    262      -2.1286      2.00000
    263      -2.1213      2.00000
    264      -2.1114      2.00000
    265      -2.0980      2.00000
    266      -2.0867      2.00000
    267      -2.0568      2.00000
    268      -2.0393      2.00000
    269      -2.0248      2.00000
    270      -1.9922      2.00000
    271      -1.9554      2.00000
    272      -1.9310      2.00000
    273      -1.8574      2.00000
    274      -1.8051      2.00000
    275      -1.7481      2.00000
    276      -1.7336      2.00000
    277      -1.6778      2.00000
    278      -1.6348      2.00000
    279      -1.6244      2.00000
    280      -1.6194      2.00000
    281      -1.6134      2.00000
    282      -1.5941      2.00000
    283      -1.5812      2.00000
    284      -1.5658      2.00000
    285      -1.5391      2.00000
    286      -1.5225      2.00000
    287      -1.5151      2.00000
    288      -1.4914      2.00000
    289      -1.4837      2.00000
    290      -1.4575      2.00000
    291      -1.4445      2.00000
    292      -1.4353      2.00000
    293      -1.4145      2.00000
    294      -1.3812      2.00000
    295      -1.3564      2.00000
    296      -1.3217      2.00000
    297      -1.3093      2.00000
    298      -1.2867      2.00000
    299      -1.2500      2.00000
    300      -1.2147      2.00000
    301      -1.1957      2.00000
    302      -1.1796      2.00000
    303      -1.1625      2.00000
    304      -1.1244      2.00000
    305      -1.0967      2.00000
    306      -1.0695      2.00000
    307      -1.0404      2.00000
    308      -1.0016      2.00000
    309      -0.8742      2.00000
    310      -0.8510      2.00000
    311      -0.8339      2.00000
    312      -0.8084      2.00000
    313      -0.7951      2.00000
    314      -0.7817      2.00000
    315      -0.7608      2.00000
    316      -0.7417      2.00000
    317      -0.7367      2.00000
    318      -0.7207      2.00000
    319      -0.6981      2.00000
    320      -0.6751      2.00000
    321      -0.6584      2.00000
    322      -0.6479      2.00000
    323      -0.6078      2.00000
    324      -0.5930      2.00000
    325      -0.5746      2.00000
    326      -0.5536      2.00000
    327      -0.5470      2.00000
    328      -0.5365      2.00000
    329      -0.5174      2.00000
    330      -0.5067      2.00000
    331      -0.4794      2.00000
    332      -0.4677      2.00000
    333      -0.4553      2.00000
    334      -0.4301      2.00000
    335      -0.4276      2.00000
    336      -0.4060      2.00000
    337      -0.3878      2.00000
    338      -0.3849      2.00000
    339      -0.3680      2.00000
    340      -0.3551      2.00000
    341      -0.3452      2.00000
    342      -0.3331      2.00000
    343      -0.3073      2.00000
    344      -0.3034      2.00000
    345      -0.2913      2.00000
    346      -0.2808      2.00000
    347      -0.2770      2.00000
    348      -0.2578      2.00000
    349      -0.2409      2.00000
    350      -0.2362      2.00000
    351      -0.2324      2.00000
    352      -0.2212      2.00000
    353      -0.2152      2.00000
    354      -0.2021      2.00000
    355      -0.1912      2.00000
    356      -0.1805      2.00000
    357      -0.1689      2.00000
    358      -0.1617      2.00000
    359      -0.1515      2.00000
    360      -0.1427      2.00000
    361      -0.1287      2.00000
    362      -0.1181      2.00000
    363      -0.1172      2.00000
    364      -0.1062      2.00000
    365      -0.1017      2.00000
    366      -0.0877      2.00000
    367      -0.0847      2.00000
    368      -0.0739      2.00000
    369      -0.0677      2.00000
    370      -0.0616      2.00000
    371      -0.0458      2.00000
    372      -0.0410      2.00000
    373      -0.0226      2.00000
    374      -0.0177      2.00000
    375      -0.0122      2.00000
    376      -0.0014      2.00000
    377       0.0041      2.00000
    378       0.0136      2.00000
    379       0.0209      2.00000
    380       0.0302      2.00000
    381       0.0472      2.00000
    382       0.0567      2.00000
    383       0.0827      2.00000
    384       0.0992      2.00000
    385       0.1011      2.00000
    386       0.1163      2.00000
    387       0.1335      2.00000
    388       0.1445      2.00000
    389       0.1589      2.00000
    390       0.1648      2.00000
    391       0.1997      2.00000
    392       0.2105      2.00000
    393       0.2218      2.00000
    394       0.2350      2.00000
    395       0.2446      2.00000
    396       0.2596      2.00000
    397       0.2650      2.00000
    398       0.2837      2.00000
    399       0.2871      2.00000
    400       0.2930      2.00000
    401       0.3105      2.00000
    402       0.3157      2.00000
    403       0.3279      2.00000
    404       0.3421      2.00000
    405       0.3478      2.00000
    406       0.3563      2.00000
    407       0.3693      2.00000
    408       0.3762      2.00000
    409       0.3877      2.00000
    410       0.3924      2.00000
    411       0.4039      2.00000
    412       0.4201      2.00000
    413       0.4352      2.00000
    414       0.4448      2.00000
    415       0.4603      2.00000
    416       0.4758      2.00000
    417       0.4848      2.00000
    418       0.5009      2.00000
    419       0.5102      2.00000
    420       0.5136      2.00000
    421       0.5318      2.00000
    422       0.5398      2.00000
    423       0.5588      2.00000
    424       0.5676      2.00000
    425       0.5796      2.00000
    426       0.5869      2.00000
    427       0.5958      2.00000
    428       0.5982      2.00000
    429       0.6018      2.00000
    430       0.6142      2.00000
    431       0.6237      2.00000
    432       0.6394      2.00000
    433       0.6519      2.00000
    434       0.6569      2.00000
    435       0.6652      2.00000
    436       0.6727      2.00000
    437       0.6896      2.00000
    438       0.6960      2.00000
    439       0.7019      2.00000
    440       0.7066      2.00000
    441       0.7154      2.00000
    442       0.7313      2.00000
    443       0.7347      2.00000
    444       0.7413      2.00000
    445       0.7540      2.00000
    446       0.7632      2.00000
    447       0.7755      2.00000
    448       0.7847      2.00000
    449       0.7947      2.00000
    450       0.8012      2.00000
    451       0.8141      2.00000
    452       0.8267      2.00000
    453       0.8303      2.00000
    454       0.8485      2.00000
    455       0.8554      2.00000
    456       0.8840      2.00000
    457       0.8933      2.00000
    458       0.9192      2.00000
    459       0.9295      2.00000
    460       0.9337      2.00000
    461       0.9455      2.00000
    462       0.9571      2.00000
    463       0.9891      2.00000
    464       1.0233      2.00000
    465       1.0288      2.00000
    466       1.0489      2.00000
    467       1.0532      2.00000
    468       1.0630      2.00000
    469       1.0840      2.00000
    470       1.0910      2.00000
    471       1.0960      2.00000
    472       1.1018      2.00000
    473       1.1123      2.00000
    474       1.1195      2.00000
    475       1.1459      2.00000
    476       1.1491      2.00000
    477       1.1713      2.00000
    478       1.1803      2.00000
    479       1.1827      2.00000
    480       1.2055      2.00000
    481       1.2145      2.00000
    482       1.2194      2.00000
    483       1.2376      2.00000
    484       1.2481      2.00000
    485       1.2647      2.00000
    486       1.2719      2.00000
    487       1.2736      2.00000
    488       1.2785      2.00000
    489       1.2860      2.00000
    490       1.3024      2.00000
    491       1.3112      2.00000
    492       1.3206      2.00000
    493       1.3248      2.00000
    494       1.3290      2.00000
    495       1.3435      2.00000
    496       1.3528      2.00000
    497       1.3592      2.00000
    498       1.3670      2.00000
    499       1.3716      2.00000
    500       1.3763      2.00000
    501       1.3938      2.00000
    502       1.4019      2.00000
    503       1.4069      2.00000
    504       1.4159      2.00000
    505       1.4216      2.00000
    506       1.4290      2.00000
    507       1.4322      2.00000
    508       1.4400      2.00000
    509       1.4463      2.00000
    510       1.4491      2.00000
    511       1.4637      2.00000
    512       1.4658      2.00000
    513       1.4727      2.00000
    514       1.4766      2.00000
    515       1.4824      2.00000
    516       1.4929      2.00000
    517       1.5057      2.00000
    518       1.5088      2.00000
    519       1.5179      2.00000
    520       1.5261      2.00000
    521       1.5354      2.00000
    522       1.5392      2.00000
    523       1.5429      2.00000
    524       1.5613      2.00000
    525       1.5679      2.00000
    526       1.5777      2.00000
    527       1.5799      2.00000
    528       1.5975      2.00000
    529       1.6047      2.00000
    530       1.6165      2.00000
    531       1.6241      2.00000
    532       1.6281      2.00000
    533       1.6527      2.00000
    534       1.6549      2.00000
    535       1.6640      2.00000
    536       1.6756      2.00000
    537       1.6784      2.00000
    538       1.6898      2.00000
    539       1.7047      2.00000
    540       1.7224      2.00000
    541       1.7283      2.00000
    542       1.7352      2.00000
    543       1.7456      2.00000
    544       1.7573      2.00000
    545       1.7764      2.00000
    546       1.7796      2.00000
    547       1.7872      2.00000
    548       1.8175      2.00000
    549       1.8323      2.00000
    550       1.8503      2.00000
    551       1.8555      2.00000
    552       1.8707      2.00000
    553       1.8909      2.00000
    554       1.9004      2.00000
    555       1.9216      2.00000
    556       1.9301      2.00000
    557       1.9463      2.00000
    558       1.9673      2.00000
    559       1.9856      2.00000
    560       1.9983      2.00000
    561       2.0157      2.00000
    562       2.0182      2.00000
    563       2.0388      2.00000
    564       2.0416      2.00000
    565       2.0449      2.00000
    566       2.0757      2.00000
    567       2.0905      2.00000
    568       2.0961      2.00000
    569       2.1126      2.00000
    570       2.1397      2.00000
    571       2.1511      2.00000
    572       2.1560      2.00000
    573       2.1750      2.00000
    574       2.2026      2.00000
    575       2.2129      2.00000
    576       2.2330      2.00000
    577       2.2565      2.00000
    578       2.2734      2.00000
    579       2.2984      2.00000
    580       2.3708      2.00000
    581       2.3808      2.00000
    582       2.4103      2.00000
    583       2.4243      2.00000
    584       2.4329      2.00000
    585       2.4715      2.00000
    586       2.5082      2.00000
    587       2.5381      2.00000
    588       2.5545      2.00000
    589       2.5624      2.00000
    590       2.5843      2.00000
    591       2.6188      2.00000
    592       2.6666      2.00000
    593       2.7234      2.00000
    594       2.7971      2.00000
    595       2.8174      2.00000
    596       2.8621      2.00000
    597       2.9370      2.00000
    598       3.6598      2.00000
    599       4.0182      2.00000
    600       4.1189      1.99797
    601       4.3371      0.00203
    602       5.4145      0.00000
    603       5.8388      0.00000
    604       6.0170      0.00000
    605       6.1173      0.00000
    606       6.1347      0.00000
    607       6.2114      0.00000
    608       6.2618      0.00000
    609       6.3481      0.00000
    610       6.3564      0.00000
    611       6.4063      0.00000
    612       6.4572      0.00000
    613       6.4798      0.00000
    614       6.5243      0.00000
    615       6.6201      0.00000
    616       6.6765      0.00000
    617       6.6879      0.00000
    618       6.7382      0.00000
    619       6.7648      0.00000
    620       6.7890      0.00000
    621       6.8188      0.00000
    622       6.8406      0.00000
    623       6.8555      0.00000
    624       6.8770      0.00000
    625       6.9035      0.00000
    626       6.9222      0.00000
    627       6.9640      0.00000
    628       6.9852      0.00000
    629       6.9950      0.00000
    630       7.0193      0.00000
    631       7.0482      0.00000
    632       7.0761      0.00000
    633       7.1081      0.00000
    634       7.1175      0.00000
    635       7.1521      0.00000
    636       7.1837      0.00000
    637       7.2327      0.00000
    638       7.2445      0.00000
    639       7.3141      0.00000
    640       7.3565      0.00000
    641       7.4137      0.00000
    642       7.4281      0.00000
    643       7.4827      0.00000
    644       7.4905      0.00000
    645       7.5303      0.00000
    646       7.5602      0.00000
    647       7.5772      0.00000
    648       7.5960      0.00000
    649       7.6326      0.00000
    650       7.6423      0.00000
    651       7.6572      0.00000
    652       7.6652      0.00000
    653       7.6949      0.00000
    654       7.7095      0.00000
    655       7.7321      0.00000
    656       7.7408      0.00000
    657       7.7557      0.00000
    658       7.7795      0.00000
    659       7.7880      0.00000
    660       7.8003      0.00000
    661       7.8228      0.00000
    662       7.8282      0.00000
    663       7.8323      0.00000
    664       7.8461      0.00000
    665       7.8626      0.00000
    666       7.8706      0.00000
    667       7.8934      0.00000
    668       7.8968      0.00000
    669       7.9158      0.00000
    670       7.9215      0.00000
    671       7.9258      0.00000
    672       7.9315      0.00000
    673       7.9409      0.00000
    674       7.9614      0.00000
    675       7.9782      0.00000
    676       7.9965      0.00000
    677       7.9981      0.00000
    678       8.0278      0.00000
    679       8.0421      0.00000
    680       8.0557      0.00000
    681       8.0623      0.00000
    682       8.0852      0.00000
    683       8.0894      0.00000
    684       8.1117      0.00000
    685       8.1247      0.00000
    686       8.1266      0.00000
    687       8.1445      0.00000
    688       8.1660      0.00000
    689       8.1832      0.00000
    690       8.1941      0.00000
    691       8.2079      0.00000
    692       8.2220      0.00000
    693       8.2324      0.00000
    694       8.2343      0.00000
    695       8.2580      0.00000
    696       8.2708      0.00000
    697       8.2737      0.00000
    698       8.2887      0.00000
    699       8.3084      0.00000
    700       8.3347      0.00000
    701       8.3533      0.00000
    702       8.3664      0.00000
    703       8.3726      0.00000
    704       8.3836      0.00000
    705       8.3953      0.00000
    706       8.4168      0.00000
    707       8.4210      0.00000
    708       8.4290      0.00000
    709       8.4655      0.00000
    710       8.4772      0.00000
    711       8.5128      0.00000
    712       8.5420      0.00000
    713       8.5525      0.00000
    714       8.6159      0.00000
    715       8.6221      0.00000
    716       8.6637      0.00000
    717       8.6932      0.00000
    718       8.7004      0.00000
    719       8.7153      0.00000
    720       8.7379      0.00000
    721       8.7650      0.00000
    722       8.7804      0.00000
    723       8.8051      0.00000
    724       8.8241      0.00000
    725       8.8440      0.00000
    726       8.8614      0.00000
    727       8.8705      0.00000
    728       8.8853      0.00000
    729       8.9218      0.00000
    730       8.9331      0.00000
    731       8.9614      0.00000
    732       8.9797      0.00000
    733       8.9815      0.00000
    734       8.9956      0.00000
    735       9.0144      0.00000
    736       9.0431      0.00000
    737       9.0795      0.00000
    738       9.0926      0.00000
    739       9.1350      0.00000
    740       9.1510      0.00000
    741       9.1626      0.00000
    742       9.1796      0.00000
    743       9.1926      0.00000
    744       9.2385      0.00000
    745       9.2465      0.00000
    746       9.2707      0.00000
    747       9.2924      0.00000
    748       9.3009      0.00000
    749       9.3311      0.00000
    750       9.3625      0.00000
    751       9.3998      0.00000
    752       9.4403      0.00000
    753       9.4574      0.00000
    754       9.5168      0.00000
    755       9.5582      0.00000
    756       9.6157      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  5.478   6.540   0.010  -0.009  -0.014   0.018  -0.016  -0.025
  6.540   7.798   0.012  -0.011  -0.017   0.022  -0.019  -0.030
  0.010   0.012   1.270  -0.001  -0.001   2.122  -0.001  -0.002
 -0.009  -0.011  -0.001   1.269   0.000  -0.001   2.120   0.000
 -0.014  -0.017  -0.001   0.000   1.275  -0.002   0.000   2.130
  0.018   0.022   2.122  -0.001  -0.002   3.562  -0.002  -0.004
 -0.016  -0.019  -0.001   2.120   0.000  -0.002   3.559   0.001
 -0.025  -0.030  -0.002   0.000   2.130  -0.004   0.001   3.577
 -0.003  -0.004  -0.006   0.001   0.012  -0.011   0.002   0.020
 -0.002  -0.002  -0.006   0.005   0.001  -0.010   0.009   0.002
 -0.005  -0.006  -0.004  -0.003   0.005  -0.007  -0.005   0.008
  0.001   0.001   0.001  -0.006  -0.008   0.002  -0.010  -0.014
  0.007   0.008   0.000  -0.001  -0.008   0.000  -0.002  -0.013
 total augmentation occupancy for first ion, spin component:           1
  7.303  -3.743   0.407  -0.336  -0.283  -0.140   0.116   0.093  -0.069  -0.049  -0.133   0.047   0.047
 -3.743   2.091  -0.253   0.186   0.154   0.088  -0.069  -0.058   0.033   0.028   0.063  -0.023  -0.030
  0.407  -0.253   3.858  -0.177  -0.261  -1.057   0.056   0.079   0.029  -0.274  -0.038   0.033   0.403
 -0.336   0.186  -0.177   3.083   0.187   0.056  -0.832  -0.056   0.032   0.029   0.394  -0.011  -0.012
 -0.283   0.154  -0.261   0.187   4.148   0.079  -0.056  -1.148   0.519   0.034   0.032  -0.310  -0.104
 -0.140   0.088  -1.057   0.056   0.079   0.306  -0.018  -0.026  -0.007   0.074   0.012  -0.009  -0.107
  0.116  -0.069   0.056  -0.832  -0.056  -0.018   0.236   0.018  -0.009  -0.009  -0.102   0.004   0.004
  0.093  -0.058   0.079  -0.056  -1.148  -0.026   0.018   0.337  -0.139  -0.009  -0.011   0.083   0.030
 -0.069   0.033   0.029   0.032   0.519  -0.007  -0.009  -0.139   0.141  -0.001   0.008  -0.048   0.003
 -0.049   0.028  -0.274   0.029   0.034   0.074  -0.009  -0.009  -0.001   0.068  -0.001  -0.008  -0.034
 -0.133   0.063  -0.038   0.394   0.032   0.012  -0.102  -0.011   0.008  -0.001   0.132   0.006  -0.004
  0.047  -0.023   0.033  -0.011  -0.310  -0.009   0.004   0.083  -0.048  -0.008   0.006   0.078   0.011
  0.047  -0.030   0.403  -0.012  -0.104  -0.107   0.004   0.030   0.003  -0.034  -0.004   0.011   0.124


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0596
    FORLOC:  cpu time      0.0549: real time      0.0551
    FORNL :  cpu time      0.6321: real time      0.6361
    FORCOR:  cpu time      0.1081: real time      0.1085
    FORHAR:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     3530.63
      direct lattice vectors                 reciprocal lattice vectors
     8.048296539-13.940070096 -0.000000315     0.062124963 -0.035867817  0.000000002
     8.048290667 13.940066705 -0.000000225     0.062124978  0.035867843  0.000000002
    -0.000000527  0.000000049 15.734515530     0.000000002 -0.000000000  0.063554547

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.366E+01 0.125E+02 -.778E+01   0.408E+01 -.122E+02 0.765E+01   0.119E+01 -.150E+01 0.139E+01   0.978E-03 -.572E-05 -.162E-02
   -.169E+01 0.232E+01 0.647E+01   0.144E+01 -.295E+01 -.563E+01   -.112E+00 0.698E+00 -.437E+00   0.254E-02 0.834E-03 0.116E-02
   -.125E+01 0.144E+01 -.184E+01   0.108E+01 -.149E+01 0.240E+01   0.359E+00 0.289E+00 0.183E+00   0.100E-02 0.215E-02 0.534E-03
   -.861E+01 0.321E+01 -.507E+01   0.719E+01 -.335E+01 0.383E+01   0.969E+00 0.125E+00 0.144E+00   0.850E-03 0.205E-02 0.510E-03
   0.316E+01 0.708E+01 0.117E+01   -.325E+01 -.626E+01 -.498E+00   -.628E+00 0.305E+00 -.122E+00   0.624E-03 0.102E-02 0.526E-03
   0.472E+01 0.533E+01 -.381E+01   -.477E+01 -.390E+01 0.342E+01   -.478E+00 -.164E+00 0.470E+00   0.921E-04 0.621E-04 -.365E-03
   0.510E+01 -.178E+01 -.155E+01   -.478E+01 0.194E+01 0.101E+01   0.197E+00 -.319E+00 0.144E+00   -.948E-03 0.225E-04 0.146E-02
   0.310E+00 0.171E+01 -.310E+01   -.602E+00 -.125E+01 0.344E+01   -.209E+00 -.559E+00 0.264E+00   -.198E-02 0.302E-03 -.365E-03
   -.279E+01 0.803E+00 -.328E+01   0.184E+01 -.258E-01 0.329E+01   0.474E+00 -.711E+00 0.619E+00   0.140E-03 -.456E-03 -.372E-03
   0.188E+01 -.110E+02 -.178E+01   -.148E+01 0.110E+02 0.268E+01   0.574E+00 0.138E+01 0.854E+00   0.759E-03 -.467E-03 0.573E-03
   -.659E+00 -.480E+01 -.260E+01   0.589E+00 0.638E+01 0.287E+01   -.670E+00 0.770E+00 0.603E+00   -.216E-02 0.360E-03 0.107E-02
   0.466E+01 0.739E+00 -.261E+01   -.401E+01 -.500E+00 0.237E+01   0.758E-01 -.553E+00 -.686E-01   0.115E-02 -.144E-02 -.389E-03
   -.337E+01 0.185E+00 -.739E+01   0.281E+01 0.198E+00 0.697E+01   -.313E-01 -.693E-01 0.925E+00   0.225E-03 -.160E-02 -.276E-03
   -.149E+01 0.400E+01 0.334E+01   0.158E+01 -.367E+01 -.274E+01   -.327E+00 -.992E+00 -.541E+00   -.877E-03 -.138E-02 0.150E-02
   -.316E+00 -.522E+01 0.297E+01   0.305E+00 0.463E+01 -.212E+01   -.283E+00 0.947E+00 -.162E+00   0.680E-03 -.107E-02 0.918E-04
   -.470E+01 -.200E+01 -.451E+01   0.602E+01 0.297E+01 0.372E+01   -.865E+00 -.783E+00 0.560E+00   0.116E-02 0.140E-02 0.222E-02
   -.216E+01 -.255E+01 0.270E+01   0.198E+01 0.213E+01 -.272E+01   -.863E-01 0.488E+00 -.211E+00   0.621E-03 0.387E-03 0.135E-02
   0.484E+01 0.577E+01 0.161E+01   -.374E+01 -.551E+01 -.558E+00   -.793E+00 -.904E+00 -.452E+00   0.111E-02 -.106E-02 -.186E-03
   -.661E+01 0.884E+01 0.365E+01   0.527E+01 -.121E+02 -.292E+01   0.896E+00 0.134E+01 -.345E+00   0.117E-02 -.300E-03 -.622E-03
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 -----------------------------------------------------------------------------------------------
   -.833E+01 0.149E+02 -.213E+02   -.157E-12 -.340E-12 0.206E-12   0.833E+01 -.149E+02 0.213E+02   0.104E-01 0.221E-02 -.658E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.46226      0.92484      5.08095         1.616820     -1.204319      1.266721
      1.63447      0.86406     10.41752        -0.358204      0.073802      0.405018
      1.63921      0.87722     15.65237         0.187009      0.238204      0.737653
      3.25693      3.73681      5.33271        -0.446038     -0.019380     -1.096129
      3.15915      3.52995     10.43705        -0.724726      1.128034      0.548679
      3.23862      3.58200      0.04319        -0.527986      1.261857      0.076355
      4.69002      6.47996      5.27968         0.513408     -0.151733     -0.396111
      4.74947      6.42469     10.50909        -0.503085     -0.091641      0.603265
      4.88216      6.49984     15.71819        -0.480234      0.065805      0.626330
      6.37417      9.14625      5.07913         0.971139      1.381331      1.753581
      6.43978      9.08354     10.45484        -0.743478      2.347877      0.875735
      6.30639      9.27343      0.03203         0.718023     -0.315963     -0.309059
      8.16166     11.92833      5.20629        -0.591825      0.311406      0.504714
      7.98617     12.02262     10.52565        -0.246016     -0.664761      0.064506
      8.01264     12.05591     15.67970        -0.293608      0.349366      0.687301
      3.29304     -1.89323      5.18364         0.459047      0.191873     -0.232097
      3.26348     -1.88227     10.51687        -0.259933      0.073616     -0.226921
      3.17256     -1.95954     15.66950         0.312757     -0.652393      0.603661
      4.63300      0.87128      4.89625        -0.441999     -1.941395      0.385433
      4.85681      0.79925     10.47260         0.002774      0.318960      0.849146
      4.87951      0.89823     15.73273        -0.282953     -0.495215      0.166080
      6.50254      3.88508      5.17285        -0.046251      1.049405     -1.908269
      6.14032      3.58289     10.77980         1.156612      0.161675     -1.496215
      6.36493      3.73992     15.68426         0.560802      0.200450     -1.228110
      8.14516      6.55898      5.24937        -0.821597     -0.640373     -0.716114
      7.98113      6.41538     10.41077        -0.168854     -0.579601     -0.105878
      7.97943      6.50311      0.03302        -0.025391      0.457084     -0.285216
      9.77494      9.17110      5.33401        -0.666358      1.055011     -1.365750
      9.56396      9.18306     10.48502         0.416738      1.431463      0.248223
      9.65255      9.33606      0.06292         0.650598     -0.711821     -0.826824
      4.98889     -4.57338      5.08669         0.424552      0.768930      0.684552
      4.77642     -4.67239     10.38001         1.067772      0.191571      0.349370
      4.90472     -4.77920      0.02057        -0.594466      0.760878      0.562429
      6.28226      1.74865      6.75959        -0.732801     -0.551635     -0.000071
      6.42336     -1.88618     10.38011         0.243249     -0.874789     -0.321770
      6.39398     -1.96131      0.10744         0.212696      0.064689     -0.899449
      8.27446      1.19678      4.89581         0.023291     -0.500252      0.409917
      8.04312      0.80289     10.70529        -0.475710     -1.078092     -0.686282
      8.02600      0.97435     15.72999         1.259500     -0.080624      1.204266
      9.72018      3.89423      5.30803         0.210197     -0.258210     -1.418194
      9.68806      3.63267     10.49479        -0.833941      0.083572     -0.284867
      9.62307      3.66293      0.04691         0.506713      0.578949     -1.454657
     11.39692      6.60817      5.13424        -0.701360     -0.764988      0.832620
     11.22013      6.47675     10.49247         0.060324     -0.186828     -0.483025
     11.16065      6.53958     15.67850         0.821932     -0.471597      0.702887
      6.39245     -7.41305      5.42389         1.767834     -1.248178     -0.899314
      6.46169     -7.33080     10.39553        -0.551823     -0.983699     -0.178775
      6.47022     -7.45431     15.55988        -0.941606      0.192712      1.367930
      8.06803     -4.57165      5.25186        -0.703832     -0.566901     -0.323397
      8.13160     -4.66129     10.43521        -1.161543     -0.239514     -0.037968
      8.10766     -4.70385     15.64477        -0.565212      0.088977      1.265238
      9.59631     -1.73150      5.04717         1.130281     -1.304926      0.678131
      9.52071     -1.90089     10.48491         0.252533      0.532339     -0.307902
      9.56723     -1.80112      0.05613        -0.096158     -0.076508     -0.865607
     11.40386      0.93328      5.22319        -0.603511     -0.219856     -1.090122
     11.28894      0.81171     10.46017        -0.520098      1.194961      0.408776
     11.34781      0.91530     15.72613        -0.513844      0.811606     -0.745021
     12.92212      3.72489      5.08761         0.141851     -0.042319      1.540436
     12.87792      3.78903     10.62605         0.190607     -0.215986     -1.871791
     12.95447      3.65720     15.66779        -1.070377      0.599597      0.405905
      8.01658    -10.33582      5.27055         0.070871      1.030843     -0.605035
      8.02322    -10.22713     10.44071        -0.335571      0.166133      0.382772
      8.05973    -10.19712     15.72280         0.642491     -0.575534      0.313659
      9.55195     -7.43882      5.03856         0.688953      0.334687      1.644375
      9.67426     -7.47536     10.55009         0.066762     -0.950435      0.781766
      9.70992     -7.49449      0.12653         0.010639      0.160713     -1.228321
     11.24103     -4.58574      5.39723        -0.045134     -0.672632     -1.613522
     11.23441     -4.70371     10.38356         0.147667      0.385857      0.075643
     11.16591     -4.52996     15.63699         1.036660     -1.040541      0.582406
     12.96498     -1.94284      5.23330        -0.100141      0.542908      0.691910
     12.70958     -1.89400     10.50567         1.394365     -0.778669     -0.723337
     12.72317     -1.83625     15.60455         1.362940     -0.562786      0.080493
     14.57363      0.75104      5.41106        -0.417434      0.548914     -0.909598
     14.41332      0.92337     10.51723         0.893640     -0.251494     -0.419523
     14.57552      0.88964     15.70173        -0.447704      0.314941     -0.550008
      1.65372     -1.02656      2.53317         0.331156      0.261776      0.557949
      1.57245     -0.98544      7.89987         0.242934     -0.403536     -1.020557
      1.57070     -0.93375     13.07489         0.578104     -0.967553     -0.038924
      3.16888      1.88109      2.56345         0.342169      0.005387      0.237413
      3.16477      1.86318      7.78779         0.115225     -0.764796     -0.140881
      3.15210      1.81832     13.11967         1.610422      0.363738     -0.582340
      4.80088      4.73190      2.59464         0.398037     -0.072141     -0.327229
      4.71865      4.64944      7.96815         1.421237     -0.289604     -1.005199
      4.75272      4.62149     13.12224        -1.160487      0.072678      0.541902
      6.41820      7.43269      2.71587        -0.072707     -0.148753     -0.674526
      6.33142      7.42430      7.86727         0.501044     -0.759693     -0.611867
      6.45057      7.39830     13.03434        -0.650974     -0.494106      0.255315
      8.05533     10.18790      2.61461         0.545129     -0.161991     -0.058250
      8.06789     10.08895      7.92228        -0.803524      0.758195     -1.352525
      8.01288     10.14466     13.32084         0.099156      0.088840     -2.565263
      3.31814     -3.74507      2.67793        -0.302703     -0.279078     -0.808415
      3.26166     -3.73316      7.84472        -1.019977      0.099751      0.373267
      3.32332     -3.77079     13.05340        -1.010848     -0.249886     -0.042404
      4.92477     -0.92524      2.53537        -1.050127     -0.602650      1.483455
      4.82159     -0.96997      7.70599         1.158341     -0.803137     -0.223471
      4.89750     -1.05672     13.23877        -0.750797      1.090663     -0.931001
      6.44979      1.96920      2.56374        -0.225446      0.346155     -0.083786
      7.64531      2.61410      8.66366        -0.962325     -2.085558      0.475736
      6.48578      1.77261     13.16347        -1.137482      0.715930      0.400447
      8.09374      4.66506      2.44127        -0.277915      0.049755      0.986534
      8.13275      4.77682      7.79239        -0.485441      0.926767     -1.025136
      8.00692      4.66639     13.16018         0.732022     -0.500971     -0.600322
      9.60637      7.47188      2.56363         1.230631     -0.023407      0.263453
      9.69106      7.43200      7.87254        -0.198040     -1.177278     -0.229676
      9.63772      7.43810     13.08788        -0.270626     -0.121258      0.293654
      4.84173     -6.63316      2.69699         0.067930      1.332883     -1.552941
      4.71403     -6.48147      7.78810         0.890563      0.143269      0.578423
      4.82009     -6.57795     12.97346        -0.048541      0.342013      0.870240
      6.48973     -3.72887      2.65407         0.075383     -0.642382      0.380479
      6.37574     -3.67063      7.70580         0.876789      0.602692      0.619509
      6.42240     -3.87006     13.07822         0.777572      1.692441      0.068239
      7.99979     -0.79285      2.71179         0.219873     -0.554152     -1.630998
      8.01151     -0.80630      7.68590        -1.232901      0.005987      0.476955
      7.85740     -0.94702     13.25527         1.186562     -0.784499     -0.426932
      9.89568      1.98379      2.56893        -1.078853     -0.927560     -0.929457
      9.96242      1.89102      7.81694        -1.451807      0.830523      0.149519
      9.76417      1.80930     13.08419        -0.793248      0.975192      0.680726
     11.37137      4.63960      2.64301        -0.337415      0.512870     -0.906168
     11.32604      4.60157      7.89263         1.813146      1.027531     -0.011027
     11.20974      4.62347     13.16198        -0.084575     -0.310222     -0.052220
      6.42714     -9.24047      2.54528         0.713786     -0.530609      1.072134
      6.34557     -9.47023      7.88503         0.580420      1.132188     -0.355276
      6.41951     -9.25145     13.06225         0.511588     -0.453670     -0.865073
      7.99669     -6.56040      2.67103        -0.297839     -0.049686     -0.824186
      8.12648     -6.59922      7.90659        -1.359463     -0.072288     -1.146781
      8.07387     -6.45582     13.09750         0.616360     -1.852641      0.008076
      9.55326     -3.65675      2.55930         0.746654     -0.554147      0.553082
      9.45384     -3.61876      7.72053         1.508789     -0.278853      0.904396
      9.68688     -3.66789     12.96576        -0.819378     -0.656702      1.069873
     11.38202     -0.96092      2.56814        -0.957676      0.538587      0.421228
     11.10641     -0.92468      7.81360         1.714941     -2.295645      0.178054
     11.08999     -0.97928     13.06522         1.034818      0.350850      0.378052
     13.06406      1.73051      2.66907        -0.647006      1.091038      0.157664
     12.91191      1.70488      7.92175         1.301759      0.996783     -0.323837
     12.95228      1.76179     13.07823        -0.310851      0.404823     -0.312331
      8.05781    -12.08449      2.54850         0.309280     -0.824912      0.215188
      8.11939    -12.12166      7.95485        -0.700239     -0.191427     -0.905378
      8.09131    -12.10307     13.06341        -0.027884      0.444533     -0.580590
      9.63355     -9.42838      2.74310         0.446865      1.163752     -0.775211
      9.58120     -9.33052      7.90288        -0.024333      0.248602     -0.828436
      9.59332     -9.35904     13.18254         0.910389      0.720156     -0.716929
     11.19897     -6.42832      2.60278         0.701160     -0.143606      0.146551
     11.11794     -6.65169      7.91603         1.215809      1.088867     -0.912230
     11.29299     -6.48555     13.24592        -0.898136     -0.496319     -1.126622
     12.83711     -3.69740      2.58006        -0.596966     -0.691715     -0.008014
     12.85642     -3.88497      7.88419        -0.000919      0.820661     -0.543543
     12.85637     -3.73701     12.99197        -0.303353     -0.916254      0.081207
     14.52199     -1.00229      2.57843         0.384087     -0.213186      0.358622
     14.43541     -1.14502      7.99910         0.286752      0.545405     -1.038768
     14.43213     -1.03666     13.09259         0.153720      0.544341     -0.272128
      1.62675      0.87881      1.91039        -0.149949      0.115892     -0.122754
      1.57512      0.88818      7.14284         0.057942     -0.189528      0.263444
      1.66625      0.88008     12.39097        -1.100094      0.068067      0.146577
      3.24325      3.76831      2.00503        -0.540343     -0.886877     -0.563534
      3.18522      3.74938      7.26791         0.069845     -0.695179      0.035636
      3.15101      3.66475     12.39110         0.334682     -0.182586      0.794162
      4.83811      6.58040      1.99405        -0.498745     -0.101687     -0.511326
      4.77569      6.44782      7.23387        -0.465676      0.000348      0.463516
      4.76225      6.46163     12.47620         0.705178      0.270995     -0.086101
      6.41183      9.28348      1.97880        -0.062768     -0.208568      0.486351
      6.46883      9.17767      7.15758        -0.708081      0.809302     -0.091312
      6.40646      9.22736     12.44416         0.698970      0.448927     -0.124381
      8.06614     12.01807      1.92804         0.005698      0.169818     -0.146337
      8.00629     11.95101      7.23129         0.615591      0.112702      0.157837
      8.02232     11.99596     12.48736        -0.111234     -0.239645      0.475099
      3.28127     -1.95359      1.91486        -0.170584      0.714925     -0.406030
      3.21689     -1.94726      7.16969        -0.996656      0.990981      0.340783
      3.27979     -1.86916     12.50935        -0.761431     -0.260132     -0.348218
      4.85971      1.01066      1.98517        -0.123045     -0.397156     -0.305342
      4.59878      0.82230      6.98377         1.319077      1.196385     -0.388831
      4.82759      0.87861     12.57670         0.423070     -0.247782     -1.136525
      6.40849      3.81249      1.82362         0.293723     -0.029311      2.277511
      6.45941      3.74987      7.09235        -0.249199     -0.298793      1.837620
      6.39139      3.72159     12.64299         0.190702     -0.763225     -0.152374
      8.03191      6.55601      1.98887        -0.644323     -0.213049     -0.402229
      8.02637      6.53849      7.20262         0.066372      0.616757      0.263927
      8.02540      6.41700     12.33152         0.239563      0.568090      0.681747
      9.73340      9.31543      1.96982        -0.680517      0.076257      0.476717
      9.65419      9.20563      7.26156         0.749041      0.880160      0.008166
      9.60951      9.29180     12.44717         0.408961     -0.189636      0.447192
      4.87072     -4.74751      2.03348         0.187118      0.217927     -0.769794
      4.77304     -4.60326      7.10158         0.689971     -1.339607      0.247055
      4.89935     -4.73447     12.35472        -1.243335      0.115614      0.082238
      6.52379     -1.89089      1.98017         0.067357      0.418029      0.397088
      6.49899     -1.80672      7.12101        -0.847192      0.034476      0.877210
      6.42135     -1.88909     12.38034        -0.066236     -0.939619      0.611656
      8.08887      1.09932      2.06720         0.765029     -0.170774     -1.047300
      8.20218      1.28706      7.10882        -1.113870     -1.068847      0.282589
      8.10154      0.87509     12.61838         0.058795      0.270120     -0.302688
      9.74666      3.79560      1.92669        -0.118379     -0.115403      0.468144
      9.74684      3.82572      7.25021        -1.065464     -1.530813     -0.020346
      9.58915      3.70395     12.38932         0.245037     -0.362442      1.236660
     11.23854      6.52615      1.97300         0.163884     -0.560948     -0.212186
     11.22448      6.44366      7.15024         0.076009      0.230217      0.107080
     11.22546      6.45107     12.41854        -0.150519      0.092547      0.673715
      6.38386     -7.45866      1.85415         0.849733      0.154636     -0.164684
      6.30450     -7.54680      7.33400         1.209817      0.507952      0.274464
      6.48050     -7.39316     12.35027        -0.248966     -0.585924      0.808340
      8.06621     -4.77388      1.93823         0.002009      1.284742     -0.861849
      8.00238     -4.76935      7.23601        -0.351494      0.625073     -0.391541
      8.07112     -4.70006     12.43877         0.336377      1.277427     -0.597841
      9.64691     -1.74844      1.95894         0.133292     -0.461016      0.849678
      9.55658     -1.72811      7.04786         0.595410     -1.162854      0.328667
      9.49502     -1.81363     12.45297        -0.148356     -0.229448     -0.239172
     11.42304      0.95220      1.89790        -0.195544     -0.510749      1.108880
     11.33305      0.84262      7.17937         0.629017      0.405996     -0.167159
     11.29644      0.86304     12.42682         0.268781      0.114270     -0.405049
     12.97869      3.63945      1.95104        -0.823437     -0.343206     -0.000546
     12.87139      3.55811      7.15940        -0.838504     -0.047723      0.127137
     12.83526      3.67230     12.49959         0.205174      0.248889      1.066980
      8.03535    -10.24968      1.99620         0.034153      0.306293     -0.848166
      8.02971    -10.27333      7.20219        -0.368335     -0.586568      0.789022
      8.05105    -10.19861     12.38706        -0.840377     -0.837279      0.801105
      9.66080     -7.50404      2.04147        -0.505254     -0.316595      0.820691
      9.65427     -7.53929      7.13037        -1.036276     -0.155068     -0.264156
      9.67854     -7.49558     12.54398         0.091335      0.541917     -0.357716
     11.18986     -4.61359      1.87295         0.343529      0.753421      0.451849
     11.16592     -4.75411      7.30972        -0.119096      0.768491      0.228508
     11.22260     -4.69262     12.35050         0.370114      0.095135      0.780929
     12.92763     -1.89194      1.83201        -0.271288      0.130331      0.418275
     12.83257     -1.98259      7.23336        -0.655697      0.357841      0.191728
     12.74635     -1.89492     12.45580         0.175086      0.608103      0.020881
     14.59437      0.82391      1.92391        -0.296467      0.286410     -0.285143
     14.58154      0.76873      7.37176        -0.776489      0.155088     -0.189265
     14.56207      0.85366     12.45476        -0.525103     -0.054079      0.141265
      1.64491     -0.98265      4.53627        -0.490301      0.076715     -0.066234
      1.54357     -1.01120      9.89389         0.660281      0.027836     -0.403504
      1.59240     -0.97278     15.05792        -0.223192     -0.118738     -0.398522
      3.03056      1.96558      4.53640         0.784793     -0.376551     -0.191668
      3.28802      1.73462      9.76931        -0.598556     -0.078835     -0.162871
      3.28932      1.79977     15.04469        -0.605320     -0.310971      0.642785
      4.80659      4.65106      4.52502         0.207228      0.089649      1.179009
      4.73682      4.55988      9.88390         0.146847      0.048963      0.375389
      4.72998      4.63013     15.09089         0.599068      0.203961     -0.167182
      6.39563      7.28445      4.67099         0.321521      0.069557     -0.498804
      6.33722      7.29570      9.83766         0.717918     -0.752732     -0.537368
      6.43771      7.43786     14.99061        -0.110757     -0.089791      0.661422
      8.09783     10.06777      4.58594        -0.131821     -0.181655      0.080378
      7.94772     10.12675      9.83177         0.724241      0.127568      0.649091
      7.99529     10.18085     15.21751        -0.206918     -0.074896     -0.213293
      3.26912     -3.80752      4.59690        -0.487438      0.372153      0.450579
      3.16553     -3.74944      9.85724        -0.557308     -0.109975     -0.325334
      3.27602     -3.85817     15.00896        -0.346677      0.662689      0.542881
      4.85749     -1.01992      4.48896        -0.441083      1.568129     -0.516486
      4.85336     -0.94775      9.73103        -0.968524     -0.693849      0.239445
      4.80038     -1.02284     15.18404         0.462650      0.677556     -0.270662
      6.36911      1.97331      4.62698         0.739068     -0.103279      0.410813
      6.48948      1.80003      9.99804        -0.419567      0.302170      0.217645
      6.46137      1.86711     15.14184        -0.505983      0.196185     -0.759465
      8.16901      4.71269      4.42618        -0.932436     -0.164075      1.491004
      7.81248      4.28614      9.65393         1.426536      1.621251      1.883088
      8.06780      4.68344     15.07220        -0.647504     -0.697228      0.764846
      9.71390      7.39905      4.52279         0.138597      0.290467      0.540087
      9.57301      7.34623      9.82241         0.236678     -0.415772     -0.028312
      9.51863      7.45508     15.10335         0.982353      0.178412     -0.763343
      4.99564     -6.48013      4.60422        -1.830083      0.018417     -0.024976
      4.75013     -6.53594      9.81884        -0.000368     -0.037032     -0.562046
      4.78170     -6.55012     14.98684         0.387144     -0.703794     -0.363042
      6.57981     -3.67078      4.54994        -0.761752     -0.313065      0.121313
      6.46898     -3.82223      9.80726        -0.450538      0.672603     -0.428752
      6.47212     -3.76820     15.08006        -0.298336     -0.341623     -0.500577
      8.24765     -0.61947      4.50770        -0.471894      0.512705      1.106764
      8.02262     -0.92142      9.76315        -0.050385      0.488395      0.038534
      7.91727     -0.89815     15.19975         0.417096     -0.144108     -0.509599
      9.95274      2.15738      4.45162        -0.434618     -1.300536      2.077700
      9.47135      1.76981      9.79663         1.810674      0.947217     -0.510773
      9.70839      1.86453     15.05257        -0.247991     -0.559429      0.388279
     11.30979      4.72546      4.60679         0.876016      0.111375     -0.413787
     11.22977      4.59817      9.87758         0.210052      0.258822     -0.520344
     11.21232      4.62258     15.13332         0.882093      0.043067     -0.544770
      6.49226     -9.27934      4.58042        -0.112323      0.421835     -0.175546
      6.42340     -9.24747      9.81925        -0.396946     -0.582419      0.728485
      6.49303     -9.32805     14.98970        -0.481723      0.144650      0.506938
      7.94003     -6.47419      4.60177         0.595963     -0.546401      0.454675
      8.12860     -6.56278      9.83100         0.021699      0.645823      0.291270
      8.10847     -6.56431     15.06402         0.250388      0.019075     -0.155486
      9.68034     -3.74019      4.58382         0.269039      1.462024     -0.251632
      9.66848     -3.68770      9.76835        -0.099599     -0.192795     -0.330319
      9.59176     -3.63173     14.99776         0.329101      0.194724     -0.455936
     11.41527     -0.93985      4.56452        -0.486757      0.286448     -0.249659
     11.15258     -0.96577      9.80603         0.004600     -0.288687     -0.317328
     11.14615     -0.86777     15.02201         0.045350     -0.756958      0.109570
     13.01447      1.83403      4.70019         0.351848     -0.707907     -1.181425
     12.82274      1.91533      9.90958        -0.143678     -0.555303     -0.483191
     12.92604      1.82256     14.99507         0.477179     -0.161098      0.908038
      7.95027    -12.12780      4.50737        -0.385929      0.103307      0.440362
      8.02873    -12.09834      9.88695         0.108833     -0.364372      0.177306
      8.12695    -12.06520     15.01307        -0.473024     -0.171946      0.545758
      9.67001     -9.33714      4.68163        -0.513760     -0.335377     -0.283784
      9.63535     -9.37259      9.83000         0.516109      0.559556      0.214046
      9.71364     -9.33998     15.12727        -0.248249     -0.063699      0.201116
     11.24348     -6.44766      4.60179        -0.564963      0.002389     -0.212580
     11.24434     -6.56235      9.83764        -0.139566     -0.404990      0.173431
     11.31561     -6.49107     15.18758        -0.832996      0.393535     -0.287501
     12.86109     -3.74964      4.57194        -0.114725     -0.509609     -0.268981
     12.88096     -3.80436      9.84001         0.133891      0.171285      0.393273
     12.87057     -3.73236     14.94896        -0.847642      0.632654      0.661285
     14.58508     -1.03656      4.57283        -0.239045      0.088156      0.031206
     14.41106     -0.95808      9.93729        -0.414159     -0.406006      0.151564
     14.43555     -0.94527     15.05099        -0.066171     -0.309407     -0.072966
 -----------------------------------------------------------------------------------
    total drift:                                0.014417      0.000011      0.007674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.84639809 eV

  energy  without entropy=    -1796.84591552  energy(sigma->0) =    -1796.84615681
 
 d Force =-0.1699930E-01[-0.853E-01, 0.513E-01]  d Energy =-0.1673018E-01-0.269E-03
 d Force = 0.4139658E-01[-0.290E+00, 0.372E+00]  d Ewald  = 0.4143513E-01-0.385E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0832


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.871012    1.179482
  FORCE total and by dimension   20.429221    2.565263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         774710500                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.846398  see above
  kinetic energy EKIN   =        14.410022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1782.436376 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   377.203
 mean temperature <T/S>/<1/S>  :   377.203

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2665: real time      0.2889
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135940.28 KBytes
  max/ min on nodes  :       6980.81       4333.70

    ORTHCH:  cpu time      0.2341: real time      0.2355
    POTLOK:  cpu time      0.0733: real time      0.0740
    EDDIAG:  cpu time      0.2406: real time      0.2421
     LOOP+:  cpu time      9.5184: real time      9.6454
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    58015. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :       7601. kBytes
   one-center:         52. kBytes
   wavefun   :       8526. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     9095.294
                            User time (sec):     9081.682
                          System time (sec):       13.612
                         Elapsed time (sec):     9206.152
  
                   Maximum memory used (kb):      661668.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3770980
                          Major page faults:            0
                 Voluntary context switches:        19523
